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#$Date: 2025-07-01 15:58:52 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1331 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300022
loop_
_publ_author_name
'Colodrero, Rosario M. P.'
'Cabeza, Aurelio'
'Olivera-Pastor, Pascual'
'Choquesillo-Lazarte, Duane'
'Garcia-Ruiz, Juan M.'
'Turner, Adele'
'Ilia, Gheorghe'
'Maranescu, Bianca'
'Papathanasiou, Konstantinos E.'
'Hix, Gary B.'
'Demadis, Konstantinos D.'
'Aranda, Miguel A. G.'
_publ_section_title
;
 Divalent Metal Vinylphosphonate Layered Materials: Compositional
 Variability, Structural Peculiarities, Dehydration Behavior, and
 Photoluminescent Properties
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11202
_journal_page_last               11211
_journal_paper_doi               10.1021/ic201760w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C8 H9 Co O4 P'
_chemical_formula_sum            'C8 H9 Co O4 P'
_chemical_formula_weight         259.05
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.201(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9388(11)
_cell_length_b                   15.844(4)
_cell_length_c                   5.7119(13)
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.88
_cell_measurement_theta_min      2.79
_cell_volume                     446.63(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5602
_diffrn_reflns_theta_full        66.03
_diffrn_reflns_theta_max         66.03
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    16.667
_exptl_absorpt_correction_T_max  0.7316
_exptl_absorpt_correction_T_min  0.3883
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   'SADABS, 2010 (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1412
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1467P)²+0.9421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                1296
_reflns_number_total             1412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201760w_si_002.cif
_cod_data_source_block           CoC8H7O3P_H2O_0m
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4300022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 1.1848(18) -0.1080(4) 0.4444(11) 0.0410(18) Uani 1 1 d . . .
H4A H 1.2001 -0.1030 0.5925 0.049 Uiso 1 1 d R . .
H4B H 1.0410 -0.0974 0.3631 0.049 Uiso 1 1 d R . .
Co01 Co 1.4800(3) -0.01148(8) 0.4358(2) 0.0294(5) Uani 1 1 d . . .
O1 O 1.1788(12) 0.0600(4) 0.2327(10) 0.0267(13) Uani 1 1 d . . .
P1 P 1.0386(4) 0.10501(13) 0.4377(3) 0.0258(6) Uani 1 1 d . . .
C2 C 1.105(2) 0.2171(8) 0.400(2) 0.052(3) Uani 1 1 d . B .
O2 O 1.7332(12) 0.0912(4) 0.4359(11) 0.0290(14) Uani 1 1 d . . .
C3 C 1.256(6) 0.2412(10) 0.231(4) 0.127(10) Uani 1 1 d . . .
H3A H 1.2920 0.2983 0.2093 0.152 Uiso 1 1 calc R . .
H3B H 1.3292 0.2014 0.1317 0.152 Uiso 1 1 calc R . .
O3 O 1.6848(13) -0.0713(4) 0.1632(10) 0.0298(14) Uani 1 1 d . . .
C4 C 0.991(2) 0.2851(7) 0.557(2) 0.047(3) Uani 1 1 d . . .
C7 C 0.812(3) 0.4187(9) 0.826(3) 0.070(4) Uani 1 1 d . . .
H7 H 0.7463 0.4638 0.9119 0.084 Uiso 1 1 calc R A 1
C5 C 0.740(5) 0.2873(17) 0.627(6) 0.063(8) Uani 0.518(18) 1 d P B 1
H5A H 0.6278 0.2412 0.5952 0.075 Uiso 0.518(18) 1 calc PR B 1
C6 C 0.634(8) 0.359(2) 0.750(6) 0.085(10) Uani 0.518(18) 1 d P B 1
H6A H 0.4497 0.3635 0.7759 0.101 Uiso 0.518(18) 1 calc PR B 1
C8 C 1.088(9) 0.4163(19) 0.783(5) 0.082(11) Uani 0.518(18) 1 d P B 1
H8A H 1.2040 0.4588 0.8366 0.098 Uiso 0.518(18) 1 calc PR B 1
C9 C 1.183(5) 0.3476(14) 0.656(6) 0.061(8) Uani 0.518(18) 1 d P B 1
H9A H 1.3675 0.3414 0.6351 0.073 Uiso 0.518(18) 1 calc PR B 1
C5B C 0.948(5) 0.2718(16) 0.776(5) 0.050(7) Uani 0.482(18) 1 d P B 2
H5B H 0.9719 0.2184 0.8413 0.060 Uiso 0.482(18) 1 calc PR B 2
C6B C 0.865(8) 0.338(2) 0.911(6) 0.076(10) Uani 0.482(18) 1 d P B 2
H6B H 0.8438 0.3287 1.0702 0.092 Uiso 0.482(18) 1 calc PR B 2
C8B C 0.845(7) 0.4309(15) 0.587(7) 0.076(11) Uani 0.482(18) 1 d P B 2
H8B H 0.8146 0.4836 0.5189 0.091 Uiso 0.482(18) 1 calc PR B 2
C9B C 0.924(5) 0.3649(15) 0.456(5) 0.047(6) Uani 0.482(18) 1 d P B 2
H9B H 0.9340 0.3717 0.2948 0.057 Uiso 0.482(18) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H4A O4 H4B 124.5 . . ?
O2 Co01 O1 91.4(3) . 2 ?
O2 Co01 O3 92.7(3) . . ?
O1 Co01 O3 102.2(2) 2 . ?
O2 Co01 O4 173.7(3) . . ?
O1 Co01 O4 91.0(3) 2 . ?
O3 Co01 O4 92.5(3) . . ?
O2 Co01 O1 89.5(2) . . ?
O1 Co01 O1 157.5(3) 2 . ?
O3 Co01 O1 100.3(2) . . ?
O4 Co01 O1 86.0(3) . . ?
O2 Co01 O3 87.1(2) . 2_455 ?
O1 Co01 O3 92.2(2) 2 2_455 ?
O3 Co01 O3 165.6(3) . 2_455 ?
O4 Co01 O3 87.0(3) . 2_455 ?
O1 Co01 O3 65.3(2) . 2_455 ?
P1 O1 Co01 125.1(4) . 2_454 ?
P1 O1 Co01 98.8(3) . . ?
Co01 O1 Co01 122.4(3) 2_454 . ?
O2 P1 O3 112.7(4) 1_455 2_455 ?
O2 P1 O1 113.5(4) 1_455 . ?
O3 P1 O1 105.2(3) 2_455 . ?
O2 P1 C2 108.7(5) 1_455 . ?
O3 P1 C2 110.8(5) 2_455 . ?
O1 P1 C2 105.8(4) . . ?
C3 C2 C4 117.7(12) . . ?
C3 C2 P1 118.9(11) . . ?
C4 C2 P1 123.4(8) . . ?
P1 O2 Co01 135.8(4) 1_655 . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
P1 O3 Co01 123.2(4) 2_554 . ?
P1 O3 Co01 90.7(3) 2_554 2_554 ?
Co01 O3 Co01 118.4(3) . 2_554 ?
C5B C4 C5 61.3(19) . . ?
C5B C4 C9B 119.4(16) . . ?
C5 C4 C9B 83.7(18) . . ?
C5B C4 C9 82.2(17) . . ?
C5 C4 C9 117.8(17) . . ?
C9B C4 C9 72.3(15) . . ?
C5B C4 C2 122.1(14) . . ?
C5 C4 C2 124.6(14) . . ?
C9B C4 C2 118.4(14) . . ?
C9 C4 C2 117.3(13) . . ?
C6 C7 C6B 65(2) . . ?
C6 C7 C8 123.4(19) . . ?
C6B C7 C8 82(2) . . ?
C6 C7 C8B 83(2) . . ?
C6B C7 C8B 116.3(19) . . ?
C8 C7 C8B 71(2) . . ?
C6 C7 H7 118.3 . . ?
C6B C7 H7 125.9 . . ?
C8 C7 H7 118.3 . . ?
C8B C7 H7 117.7 . . ?
C4 C5 C6 122(2) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C7 C6 C5 118(3) . . ?
C7 C6 H6A 121.2 . . ?
C5 C6 H6A 121.2 . . ?
C7 C8 C9 118(3) . . ?
C7 C8 H8A 121.2 . . ?
C9 C8 H8A 121.2 . . ?
C8 C9 C4 120(3) . . ?
C8 C9 H9A 120.0 . . ?
C4 C9 H9A 120.0 . . ?
C4 C5B C6B 119(3) . . ?
C4 C5B H5B 120.7 . . ?
C6B C5B H5B 120.7 . . ?
C5B C6B C7 124(3) . . ?
C5B C6B H6B 117.8 . . ?
C7 C6B H6B 117.8 . . ?
C9B C8B C7 119(2) . . ?
C9B C8B H8B 120.6 . . ?
C7 C8B H8B 120.6 . . ?
C8B C9B C4 122(2) . . ?
C8B C9B H9B 119.0 . . ?
C4 C9B H9B 119.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 Co01 2.115(7) . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
Co01 O2 2.052(6) . ?
Co01 O1 2.075(6) 2 ?
Co01 O3 2.113(6) . ?
Co01 O1 2.170(7) . ?
Co01 O3 2.383(6) 2_455 ?
O1 P1 1.556(6) . ?
O1 Co01 2.075(6) 2_454 ?
P1 O2 1.524(6) 1_455 ?
P1 O3 1.547(6) 2_455 ?
P1 C2 1.820(13) . ?
C2 C3 1.30(2) . ?
C2 C4 1.521(16) . ?
O2 P1 1.524(6) 1_655 ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
O3 P1 1.547(6) 2_554 ?
O3 Co01 2.383(6) 2_554 ?
C4 C5B 1.30(3) . ?
C4 C5 1.32(3) . ?
C4 C9B 1.42(3) . ?
C4 C9 1.47(3) . ?
C7 C6 1.35(4) . ?
C7 C6B 1.38(4) . ?
C7 C8 1.40(4) . ?
C7 C8B 1.40(4) . ?
C7 H7 0.9300 . ?
C5 C6 1.44(4) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C8 C9 1.40(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C5B C6B 1.38(4) . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C8B C9B 1.35(4) . ?
C8B H8B 0.9300 . ?
C9B H9B 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O2 0.85 1.97 2.821(9) 179.6 2_455
O4 H4A O1 0.85 2.56 2.989(10) 112.5 2
O4 H4B O3 0.85 2.10 2.951(10) 179.8 1_455
