#------------------------------------------------------------------------------
#$Date: 2021-05-21 11:38:28 +0300 (Fri, 21 May 2021) $
#$Revision: 265413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562788.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_1562788
loop_
_publ_author_name
'Tang, Si-Fu'
'Pan, Xiao-Bo'
'Lv, Xiao-Xia'
'Zhao, Xue-Bo'
_publ_section_title
;
 Investigation on three new metal carboxydiphosphonates: Syntheses,
 structures, magnetic and luminescent properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              139
_journal_page_last               146
_journal_paper_doi               10.1016/j.jssc.2012.08.052
_journal_volume                  197
_journal_year                    2013
_chemical_formula_sum            'C7 H8 N2 O8 P2 Zn'
_chemical_formula_weight         375.46
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4717(15)
_cell_length_b                   16.283(3)
_cell_length_c                   9.5645(19)
_cell_measurement_reflns_used    5448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.47
_cell_volume                     1163.3(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8117
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0307
_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)+(0.0359P)²+0.5949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                1760
_reflns_number_total             2039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-139.CIF
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.22332(5) 0.31633(2) 0.29168(4) 0.02003(14) Uani 1 1 d . . .
O1 O 0.2230(3) 0.41504(14) 1.1772(2) 0.0316(6) Uani 1 1 d . . .
O2 O 0.3839(3) 0.35427(14) 1.0128(2) 0.0308(6) Uani 1 1 d . . .
O3 O 0.1304(3) 0.27634(15) 0.6941(2) 0.0315(6) Uani 1 1 d . . .
O4 O 0.0638(3) 0.32824(14) 0.4484(2) 0.0232(5) Uani 1 1 d . . .
O5 O -0.0257(3) 0.40973(14) 0.6577(2) 0.0289(6) Uani 1 1 d . . .
H5A H -0.1201 0.4067 0.6126 0.043 Uiso 1 1 calc R . .
O6 O 0.5545(3) 0.27833(14) 0.6265(2) 0.0252(5) Uani 1 1 d . . .
H6A H 0.5050 0.2372 0.5949 0.038 Uiso 1 1 calc R . .
O7 O 0.6666(3) 0.41165(13) 0.5317(2) 0.0207(5) Uani 1 1 d . . .
O8 O 0.4548(3) 0.32494(14) 0.3865(2) 0.0235(5) Uani 1 1 d . . .
N1 N 0.2606(3) 0.55920(16) 0.7562(3) 0.0183(6) Uani 1 1 d . . .
H0A H 0.2747 0.5599 0.6672 0.022 Uiso 1 1 d R . .
N2 N 0.3609(3) 0.42404(15) 0.7567(3) 0.0177(6) Uani 1 1 d . . .
H0B H 0.4298 0.3907 0.8024 0.021 Uiso 1 1 d R . .
P1 P 0.11111(10) 0.34781(5) 0.59809(8) 0.01506(19) Uani 1 1 d . . .
P2 P 0.51135(10) 0.35337(5) 0.52935(8) 0.0156(2) Uani 1 1 d . . .
C1 C 0.2021(4) 0.6285(2) 0.8178(3) 0.0220(7) Uani 1 1 d . . .
H1A H 0.1818 0.6755 0.7643 0.026 Uiso 1 1 calc R . .
C2 C 0.1728(4) 0.6300(2) 0.9569(3) 0.0252(8) Uani 1 1 d . . .
H2A H 0.1318 0.6773 1.0002 0.030 Uiso 1 1 calc R . .
C3 C 0.2059(4) 0.5589(2) 1.0327(3) 0.0229(7) Uani 1 1 d . . .
H3A H 0.1847 0.5590 1.1281 0.027 Uiso 1 1 calc R . .
C4 C 0.2684(4) 0.48862(19) 0.9724(3) 0.0181(7) Uani 1 1 d . . .
C5 C 0.2982(4) 0.48890(18) 0.8254(3) 0.0148(6) Uani 1 1 d . . .
C6 C 0.2969(4) 0.4127(2) 1.0584(3) 0.0210(7) Uani 1 1 d . . .
C7 C 0.3213(4) 0.40500(18) 0.6087(3) 0.0153(6) Uani 1 1 d . . .
H7A H 0.3026 0.4572 0.5595 0.018 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O3 Zn1 O8 126.85(10) 4_565 .
O3 Zn1 O1 112.63(11) 4_565 1_554
O8 Zn1 O1 101.13(10) . 1_554
O3 Zn1 O4 103.55(10) 4_565 .
O8 Zn1 O4 100.84(9) . .
O1 Zn1 O4 111.01(10) 1_554 .
C6 O1 Zn1 118.8(2) . 1_556
P1 O3 Zn1 162.74(16) . 4_566
P1 O4 Zn1 128.38(13) . .
P2 O8 Zn1 132.85(14) . .
C5 N1 C1 124.2(3) . .
C5 N2 C7 125.1(2) . .
O3 P1 O4 116.12(14) . .
O3 P1 O5 109.63(14) . .
O4 P1 O5 110.22(13) . .
O3 P1 C7 107.08(14) . .
O4 P1 C7 110.16(13) . .
O5 P1 C7 102.75(13) . .
O8 P2 O7 114.35(13) . .
O8 P2 O6 110.58(13) . .
O7 P2 O6 109.67(12) . .
O8 P2 C7 108.41(13) . .
O7 P2 C7 108.10(13) . .
O6 P2 C7 105.28(13) . .
N1 C1 C2 120.3(3) . .
C1 C2 C3 118.0(3) . .
C4 C3 C2 122.5(3) . .
C3 C4 C5 118.3(3) . .
C3 C4 C6 120.3(3) . .
C5 C4 C6 121.3(3) . .
N2 C5 N1 120.1(3) . .
N2 C5 C4 123.1(3) . .
N1 C5 C4 116.8(3) . .
O2 C6 O1 125.4(3) . .
O2 C6 C4 120.6(3) . .
O1 C6 C4 113.9(3) . .
N2 C7 P1 108.32(19) . .
N2 C7 P2 110.8(2) . .
P1 C7 P2 114.65(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.897(2) 4_565
Zn1 O8 1.939(2) .
Zn1 O1 1.945(2) 1_554
Zn1 O4 1.946(2) .
O1 C6 1.275(4) .
O1 Zn1 1.945(2) 1_556
O2 C6 1.238(4) .
O3 P1 1.488(2) .
O3 Zn1 1.897(2) 4_566
O4 P1 1.501(2) .
O5 P1 1.554(2) .
O6 P2 1.564(2) .
O7 P2 1.499(2) .
O8 P2 1.495(2) .
N1 C5 1.349(4) .
N1 C1 1.350(4) .
N2 C5 1.334(4) .
N2 C7 1.472(4) .
P1 C7 1.827(3) .
P2 C7 1.830(3) .
C1 C2 1.354(5) .
C2 C3 1.384(5) .
C3 C4 1.369(4) .
C4 C5 1.429(4) .
C4 C6 1.497(4) .
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
N2 H0B O2 0.86 2.13 2.702(3) 123.2 .
O5 H5A O7 0.82 1.76 2.571(3) 171.7 1_455
O6 H6A O2 0.82 1.90 2.722(3) 176.6 4_565
N1 H0A O7 0.86 2.02 2.859(3) 166.2 3_666
