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#$Date: 2025-07-01 16:03:43 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1349 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300035.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_4300035
loop_
_publ_author_name
'Demadis, Konstantinos D.'
'Famelis, Nikos'
'Cabeza, Aurelio'
'Aranda, Miguel A.G.'
'Colodrero, Rosario M. P.'
'Infantes-Molina, Antonia'
_publ_section_title
;
 2D Corrugated Magnesium Carboxyphosphonate Materials: Topotactic
 Transformations and Interlayer “Decoration” with Ammonia
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7889
_journal_page_last               7896
_journal_paper_doi               10.1021/ic300941t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C4 H14 Mg N O10 P2'
_chemical_formula_weight         338.41
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                 91.313(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.500(6)
_cell_length_b                   10.292(11)
_cell_length_c                   20.04(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1134(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8882
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.681813
_exptl_absorpt_correction_T_min  1.220393
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0322
_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)+(0.0581P)²+0.3484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                1897
_reflns_number_total             2239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300941t_si_002.cif
_cod_data_source_block           rgr2742m
_cod_original_sg_symbol_H-M      P(2)1/n
_cod_database_code               4300035
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
P1 P 0.16049(10) 0.36273(5) 0.35296(3) 0.01409(16) Uani 1 1 d . . .
P2 P 0.81341(10) 0.00020(5) 0.35657(3) 0.01454(16) Uani 1 1 d . . .
Mg1 Mg 0.31373(13) 0.09599(7) 0.27303(3) 0.01524(19) Uani 1 1 d . . .
O10 O 0.5501(4) 0.35520(16) 0.57874(8) 0.0322(4) Uani 1 1 d . . .
H10 H 0.6275 0.4221 0.5727 0.048 Uiso 1 1 calc R . .
O3 O 0.3001(3) 0.23752(14) 0.34753(8) 0.0180(3) Uani 1 1 d . . .
N1 N 0.7446(3) 0.24613(17) 0.41535(9) 0.0146(4) Uani 1 1 d . . .
H1D H 0.5844 0.2310 0.4060 0.018 Uiso 1 1 calc R . .
O6 O 0.5504(3) 0.00230(14) 0.33587(8) 0.0204(4) Uani 1 1 d . . .
O5 O 0.6105(3) 0.17903(18) 0.22327(9) 0.0315(4) Uani 1 1 d . . .
H5A H 0.5598 0.2315 0.1954 0.038 Uiso 1 1 calc R . .
H5B H 0.7633 0.1544 0.2342 0.038 Uiso 1 1 d R . .
O7 O 0.9917(3) 0.02497(15) 0.30350(8) 0.0219(4) Uani 1 1 d . . .
O2 O 0.1792(3) 0.45299(15) 0.29582(8) 0.0240(4) Uani 1 1 d . . .
O1 O 0.2318(3) 0.42792(15) 0.42097(7) 0.0241(4) Uani 1 1 d . . .
H1C H 0.3008 0.4971 0.4140 0.036 Uiso 1 1 calc R . .
O9 O 0.4266(3) 0.19031(16) 0.51501(8) 0.0261(4) Uani 1 1 d . . .
O8 O 0.8819(3) -0.13265(15) 0.39141(8) 0.0216(4) Uani 1 1 d . . .
H8A H 0.7834 -0.1487 0.4204 0.032 Uiso 1 1 calc R . .
C2 C 0.8602(4) 0.1150(2) 0.42547(11) 0.0180(5) Uani 1 1 d . . .
H2A H 0.7963 0.0767 0.4657 0.022 Uiso 1 1 calc R . .
H2B H 1.0337 0.1271 0.4328 0.022 Uiso 1 1 calc R . .
C1 C -0.1622(4) 0.3248(2) 0.35763(11) 0.0161(4) Uani 1 1 d . . .
H1A H -0.2498 0.4066 0.3570 0.019 Uiso 1 1 calc R . .
H1B H -0.2084 0.2791 0.3169 0.019 Uiso 1 1 calc R . .
C4 C 0.5599(4) 0.2843(2) 0.52745(11) 0.0203(5) Uani 1 1 d . . .
C3 C 0.7536(4) 0.3236(2) 0.47869(11) 0.0198(5) Uani 1 1 d . . .
H3A H 0.7335 0.4149 0.4679 0.024 Uiso 1 1 calc R . .
H3B H 0.9124 0.3129 0.5000 0.024 Uiso 1 1 calc R . .
O4 O 0.1188(3) 0.22439(15) 0.20661(8) 0.0248(4) Uani 1 1 d . . .
H4B H 0.0763 0.1972 0.1637 0.030 Uiso 1 1 calc R . .
H4A H 0.0769 0.3073 0.2208 0.030 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O2 P1 O3 115.91(10) . . ?
O2 P1 O1 112.65(12) . . ?
O3 P1 O1 108.21(10) . . ?
O2 P1 C1 105.04(10) . . ?
O3 P1 C1 108.62(11) . . ?
O1 P1 C1 105.84(10) . . ?
O7 P2 O6 116.69(11) . . ?
O7 P2 O8 108.13(10) . . ?
O6 P2 O8 110.78(9) . . ?
O7 P2 C2 110.21(11) . . ?
O6 P2 C2 108.54(10) . . ?
O8 P2 C2 101.41(12) . . ?
O2 Mg1 O7 88.49(8) 2_545 1_455 ?
O2 Mg1 O6 93.18(10) 2_545 . ?
O7 Mg1 O6 101.19(10) 1_455 . ?
O2 Mg1 O3 177.26(7) 2_545 . ?
O7 Mg1 O3 89.44(8) 1_455 . ?
O6 Mg1 O3 85.46(9) . . ?
O2 Mg1 O5 86.86(9) 2_545 . ?
O7 Mg1 O5 168.43(8) 1_455 . ?
O6 Mg1 O5 89.64(10) . . ?
O3 Mg1 O5 95.50(9) . . ?
O2 Mg1 O4 92.43(10) 2_545 . ?
O7 Mg1 O4 88.93(9) 1_455 . ?
O6 Mg1 O4 168.54(7) . . ?
O3 Mg1 O4 89.33(10) . . ?
O5 Mg1 O4 80.70(10) . . ?
C4 O10 H10 109.5 . . ?
P1 O3 Mg1 132.48(10) . . ?
C3 N1 C2 110.96(17) . . ?
C3 N1 C1 110.99(18) . 1_655 ?
C2 N1 C1 115.74(17) . 1_655 ?
C3 N1 H1D 106.2 . . ?
C2 N1 H1D 106.2 . . ?
C1 N1 H1D 106.2 1_655 . ?
P2 O6 Mg1 141.24(10) . . ?
Mg1 O5 H5A 109.5 . . ?
Mg1 O5 H5B 119.9 . . ?
H5A O5 H5B 130.7 . . ?
P2 O7 Mg1 151.06(11) . 1_655 ?
P1 O2 Mg1 171.66(11) . 2 ?
P1 O1 H1C 109.5 . . ?
P2 O8 H8A 109.5 . . ?
N1 C2 P2 115.22(16) . . ?
N1 C2 H2A 108.5 . . ?
P2 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
P2 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N1 C1 P1 120.14(15) 1_455 . ?
N1 C1 H1A 107.3 1_455 . ?
P1 C1 H1A 107.3 . . ?
N1 C1 H1B 107.3 1_455 . ?
P1 C1 H1B 107.3 . . ?
H1A C1 H1B 106.9 . . ?
O9 C4 O10 125.5(2) . . ?
O9 C4 C3 120.1(2) . . ?
O10 C4 C3 114.5(2) . . ?
N1 C3 C4 113.20(19) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
Mg1 O4 H4B 120.0 . . ?
Mg1 O4 H4A 120.0 . . ?
H4B O4 H4A 120.0 . . ?
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
P1 O2 1.4797(19) . ?
P1 O3 1.5054(19) . ?
P1 O1 1.561(2) . ?
P1 C1 1.822(3) . ?
P2 O7 1.4847(19) . ?
P2 O6 1.496(2) . ?
P2 O8 1.577(2) . ?
P2 C2 1.831(3) . ?
Mg1 O2 2.018(2) 2_545 ?
Mg1 O7 2.023(2) 1_455 ?
Mg1 O6 2.033(2) . ?
Mg1 O3 2.088(2) . ?
Mg1 O5 2.112(2) . ?
Mg1 O4 2.145(2) . ?
O10 C4 1.262(3) . ?
O10 H10 0.8200 . ?
N1 C3 1.499(3) . ?
N1 C2 1.503(3) . ?
N1 C1 1.511(3) 1_655 ?
N1 H1D 0.9100 . ?
O5 H5A 0.8200 . ?
O5 H5B 0.9003 . ?
O7 Mg1 2.023(2) 1_655 ?
O2 Mg1 2.018(2) 2 ?
O1 H1C 0.8200 . ?
O9 C4 1.236(3) . ?
O8 H8A 0.8200 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 N1 1.511(3) 1_455 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C4 C3 1.517(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
O4 H4B 0.9300 . ?
O4 H4A 0.9300 . ?
