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#$Date: 2025-07-01 15:58:52 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1331 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300024.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_4300024
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_sum            'C2 H4 Cu2 O4 P'
_chemical_formula_weight         250.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/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                 109.478(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3436(3)
_cell_length_b                   16.8317(7)
_cell_length_c                   6.0766(3)
_cell_measurement_temperature    273(2)
_cell_volume                     515.26(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2689
_diffrn_reflns_theta_full        70.40
_diffrn_reflns_theta_max         70.40
_diffrn_reflns_theta_min         5.26
_exptl_absorpt_coefficient_mu    12.590
_exptl_crystal_density_diffrn    3.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.5596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                870
_reflns_number_total             923
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic201760w_si_002.cif
_cod_data_source_block           ghrm
_cod_original_cell_volume        515.26(4)
_cod_database_code               4300024
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Cu1 Cu 0.12041(11) 0.13667(3) 0.66904(9) 0.0168(3) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.0000 0.5000 0.0139(3) Uani 1 2 d S . .
Cu3 Cu 0.5000 0.0000 1.0000 0.0127(3) Uani 1 2 d S . .
O1 O -0.0365(6) 0.13383(16) -0.0830(4) 0.0149(6) Uani 1 1 d . . .
O2 O 0.4545(7) 0.07460(19) 0.7375(5) 0.0150(6) Uani 1 1 d . . .
O3 O 0.3241(5) 0.06922(17) 0.2429(4) 0.0164(6) Uani 1 1 d . . .
O4 O -0.1578(5) 0.04424(17) 0.2010(4) 0.0188(6) Uani 1 1 d . . .
P1 P 0.0416(2) 0.10238(5) 0.16649(15) 0.0119(3) Uani 1 1 d . . .
C1 C 0.0563(8) 0.1863(2) 0.3535(7) 0.0163(8) Uani 1 1 d . . .
C2 C -0.1477(9) 0.2055(3) 0.4343(7) 0.0229(9) Uani 1 1 d . . .
H1 H 0.185(9) 0.226(3) 0.366(8) 0.010(10) Uiso 1 1 d . . .
H2 H -0.150(10) 0.253(3) 0.499(9) 0.023(13) Uiso 1 1 d . . .
H3 H -0.323(13) 0.182(4) 0.368(10) 0.038(16) Uiso 1 1 d . . .
H4 H 0.554(9) 0.098(3) 0.767(7) 0.000(13) Uiso 1 1 d . . .
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'
Cu Cu -1.9646 0.5888 '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
O1 Cu1 O2 114.31(11) 1_556 . ?
O1 Cu1 C1 139.81(14) 1_556 . ?
O2 Cu1 C1 105.85(14) . . ?
O1 Cu1 C2 99.97(15) 1_556 . ?
O2 Cu1 C2 145.71(15) . . ?
C1 Cu1 C2 39.90(17) . . ?
O3 Cu2 O3 180.0 3_656 . ?
O3 Cu2 O2 86.43(11) 3_656 . ?
O3 Cu2 O2 93.57(11) . . ?
O3 Cu2 O2 93.57(11) 3_656 3_656 ?
O3 Cu2 O2 86.43(11) . 3_656 ?
O2 Cu2 O2 180.0 . 3_656 ?
O3 Cu2 Cu3 49.53(8) 3_656 . ?
O3 Cu2 Cu3 130.47(8) . . ?
O2 Cu2 Cu3 39.94(8) . . ?
O2 Cu2 Cu3 140.06(8) 3_656 . ?
O3 Cu2 Cu3 130.47(8) 3_656 1_554 ?
O3 Cu2 Cu3 49.53(8) . 1_554 ?
O2 Cu2 Cu3 140.06(8) . 1_554 ?
O2 Cu2 Cu3 39.94(8) 3_656 1_554 ?
Cu3 Cu2 Cu3 180.0 . 1_554 ?
O4 Cu3 O4 180.0 1_656 3_556 ?
O4 Cu3 O2 84.33(13) 1_656 3_657 ?
O4 Cu3 O2 95.67(13) 3_556 3_657 ?
O4 Cu3 O2 95.67(13) 1_656 . ?
O4 Cu3 O2 84.33(13) 3_556 . ?
O2 Cu3 O2 180.0 3_657 . ?
O4 Cu3 O3 95.46(10) 1_656 3_656 ?
O4 Cu3 O3 84.54(10) 3_556 3_656 ?
O2 Cu3 O3 103.16(11) 3_657 3_656 ?
O2 Cu3 O3 76.84(11) . 3_656 ?
O4 Cu3 O3 84.54(10) 1_656 1_556 ?
O4 Cu3 O3 95.46(10) 3_556 1_556 ?
O2 Cu3 O3 76.84(11) 3_657 1_556 ?
O2 Cu3 O3 103.16(11) . 1_556 ?
O3 Cu3 O3 180.000(1) 3_656 1_556 ?
O4 Cu3 Cu2 71.95(8) 1_656 1_556 ?
O4 Cu3 Cu2 108.05(8) 3_556 1_556 ?
O2 Cu3 Cu2 40.14(9) 3_657 1_556 ?
O2 Cu3 Cu2 139.86(9) . 1_556 ?
O3 Cu3 Cu2 140.71(7) 3_656 1_556 ?
O3 Cu3 Cu2 39.29(7) 1_556 1_556 ?
O4 Cu3 Cu2 108.05(8) 1_656 . ?
O4 Cu3 Cu2 71.95(8) 3_556 . ?
O2 Cu3 Cu2 139.86(9) 3_657 . ?
O2 Cu3 Cu2 40.14(9) . . ?
O3 Cu3 Cu2 39.29(7) 3_656 . ?
O3 Cu3 Cu2 140.71(7) 1_556 . ?
Cu2 Cu3 Cu2 180.0 1_556 . ?
P1 O1 Cu1 136.79(18) . 1_554 ?
Cu3 O2 Cu2 99.92(14) . . ?
Cu3 O2 Cu1 111.24(15) . . ?
Cu2 O2 Cu1 119.89(15) . . ?
P1 O3 Cu2 129.28(17) . . ?
P1 O3 Cu3 124.10(14) . 1_554 ?
Cu2 O3 Cu3 91.18(11) . 1_554 ?
P1 O4 Cu3 135.09(16) . 1_454 ?
O4 P1 O1 112.98(15) . . ?
O4 P1 O3 113.06(16) . . ?
O1 P1 O3 110.06(15) . . ?
O4 P1 C1 107.77(18) . . ?
O1 P1 C1 107.16(17) . . ?
O3 P1 C1 105.32(17) . . ?
C2 C1 P1 122.5(3) . . ?
C2 C1 Cu1 70.2(2) . . ?
P1 C1 Cu1 103.48(18) . . ?
C1 C2 Cu1 69.9(2) . . ?
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
Cu1 O1 1.954(3) 1_556 ?
Cu1 O2 1.989(3) . ?
Cu1 C1 2.013(4) . ?
Cu1 C2 2.017(4) . ?
Cu2 O3 1.924(3) 3_656 ?
Cu2 O3 1.924(3) . ?
Cu2 O2 1.988(3) . ?
Cu2 O2 1.988(3) 3_656 ?
Cu2 Cu3 3.03830(15) . ?
Cu2 Cu3 3.03830(15) 1_554 ?
Cu3 O4 1.975(3) 1_656 ?
Cu3 O4 1.975(3) 3_556 ?
Cu3 O2 1.980(3) 3_657 ?
Cu3 O2 1.980(3) . ?
Cu3 O3 2.312(3) 3_656 ?
Cu3 O3 2.312(3) 1_556 ?
Cu3 Cu2 3.03830(15) 1_556 ?
O1 P1 1.527(3) . ?
O1 Cu1 1.954(3) 1_554 ?
O3 P1 1.529(3) . ?
O3 Cu3 2.312(3) 1_554 ?
O4 P1 1.512(3) . ?
O4 Cu3 1.975(3) 1_454 ?
P1 C1 1.799(4) . ?
C1 C2 1.375(6) . ?
