#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:54:09 +0100 (jue 28 de nov de 2019) $
#$Revision: 244349 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/87/7238782.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_7238782
loop_
_publ_author_name
'Chu, Wei'
'Zhu, Yan-Yu'
'Sun, Zhen-Gang'
'Jiao, Cheng-Qi'
'Li, Jing'
'Sun, Shou-Hui'
'Tian, Hui'
'Zheng, Ming-Jing'
_publ_section_title
;
 Zinc(ii) and cadmium(ii) carboxyphosphonates with a 3D pillared-layered
 structure: synthesis, crystal structures, high thermal stabilities and
 luminescent properties
;
_journal_issue                   2
_journal_name_full               'RSC Adv.'
_journal_page_first              623
_journal_paper_doi               10.1039/C2RA22571A
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C9 H10 N O5 P Zn'
_chemical_formula_weight         308.52
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9240(11)
_cell_length_b                   12.4951(14)
_cell_length_c                   8.6343(9)
_cell_measurement_reflns_used    1076
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.62
_cell_volume                     1070.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5792
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.8872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2075
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.7709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                1627
_reflns_number_total             2075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22571a.txt
_cod_data_source_block           szg182
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'Pca2(1) '
_cod_database_code               7238782
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -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
Zn1 Zn 0.07827(6) 1.12038(5) 0.69048(8) 0.01918(18) Uani 1 1 d .
P1 P -0.14326(16) 0.97163(13) 0.8361(2) 0.0163(4) Uani 1 1 d .
O1 O -0.0946(4) 1.0783(4) 0.7737(5) 0.0252(11) Uani 1 1 d .
O2 O -0.2946(4) 0.9630(3) 0.8208(6) 0.0236(10) Uani 1 1 d .
O3 O -0.0922(5) 0.9549(4) 0.9973(5) 0.0316(13) Uani 1 1 d .
O4 O 0.1340(5) 0.2684(3) 0.7083(7) 0.0335(12) Uani 1 1 d .
O5 O -0.0199(6) 0.2871(4) 0.5252(7) 0.0428(15) Uani 1 1 d .
N1 N 0.0720(5) 0.8406(4) 0.7593(6) 0.0220(13) Uani 1 1 d .
H1C H 0.1137 0.9028 0.7808 0.026 Uiso 1 1 calc R
H1D H 0.0725 0.8009 0.8463 0.026 Uiso 1 1 calc R
C1 C -0.0723(6) 0.8643(5) 0.7169(9) 0.0216(18) Uani 1 1 d .
H1A H -0.1259 0.8001 0.7300 0.026 Uiso 1 1 calc R
H1B H -0.0767 0.8850 0.6087 0.026 Uiso 1 1 calc R
C2 C 0.1518(7) 0.7828(5) 0.6375(8) 0.0237(16) Uani 1 1 d .
H2A H 0.1297 0.8130 0.5371 0.028 Uiso 1 1 calc R
H2B H 0.2469 0.7955 0.6559 0.028 Uiso 1 1 calc R
C3 C 0.1284(7) 0.6646(5) 0.6317(7) 0.0193(15) Uani 1 1 d .
C4 C 0.2118(6) 0.5954(5) 0.7138(10) 0.0260(18) Uani 1 1 d .
H4A H 0.2813 0.6233 0.7738 0.031 Uiso 1 1 calc R
C5 C 0.1930(6) 0.4856(5) 0.7077(12) 0.0297(17) Uani 1 1 d .
H5A H 0.2498 0.4404 0.7631 0.036 Uiso 1 1 calc R
C6 C 0.0898(7) 0.4431(5) 0.6191(8) 0.0228(16) Uani 1 1 d .
C7 C 0.0084(8) 0.5124(6) 0.5367(9) 0.0307(18) Uani 1 1 d .
H7A H -0.0598 0.4841 0.4752 0.037 Uiso 1 1 calc R
C8 C 0.0247(7) 0.6219(6) 0.5423(9) 0.0285(16) Uani 1 1 d .
H8A H -0.0328 0.6667 0.4872 0.034 Uiso 1 1 calc R
C9 C 0.0649(7) 0.3246(6) 0.6134(9) 0.0274(17) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0196(3) 0.0138(3) 0.0242(3) 0.0007(5) 0.0011(5) -0.0002(3)
P1 0.0161(8) 0.0127(8) 0.0201(9) 0.0001(7) -0.0007(7) 0.0010(7)
O1 0.020(2) 0.019(2) 0.037(3) 0.004(2) 0.006(2) 0.005(2)
O2 0.014(2) 0.020(2) 0.037(3) -0.006(2) -0.002(2) -0.0027(19)
O3 0.042(3) 0.030(3) 0.023(3) 0.005(2) -0.012(2) 0.009(3)
O4 0.040(3) 0.015(2) 0.046(3) 0.004(3) -0.002(3) -0.002(2)
O5 0.045(3) 0.022(3) 0.061(4) -0.012(3) -0.008(3) -0.006(3)
N1 0.019(3) 0.013(3) 0.034(3) -0.001(2) 0.000(3) 0.003(3)
C1 0.017(3) 0.022(3) 0.026(5) -0.008(3) -0.004(3) 0.001(3)
C2 0.023(3) 0.014(3) 0.035(4) -0.003(3) 0.011(3) 0.004(3)
C3 0.021(3) 0.011(3) 0.026(4) -0.002(3) 0.005(3) -0.002(3)
C4 0.020(3) 0.021(4) 0.037(5) -0.007(3) -0.001(4) -0.006(2)
C5 0.028(3) 0.019(3) 0.043(5) 0.003(4) -0.008(4) 0.007(3)
C6 0.028(4) 0.014(3) 0.026(4) -0.003(3) 0.006(3) 0.000(3)
C7 0.031(4) 0.026(4) 0.035(4) -0.004(4) -0.006(4) -0.008(3)
C8 0.028(4) 0.019(4) 0.038(4) -0.002(4) -0.005(3) 0.008(4)
C9 0.030(4) 0.015(3) 0.037(4) -0.001(3) 0.010(4) 0.001(4)
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 O1 104.7(2) 2_574 .
O3 Zn1 O4 121.1(2) 2_574 1_565
O1 Zn1 O4 118.9(2) . 1_565
O3 Zn1 O2 100.9(2) 2_574 3_575
O1 Zn1 O2 102.13(19) . 3_575
O4 Zn1 O2 105.9(2) 1_565 3_575
O3 P1 O2 114.1(3) . .
O3 P1 O1 110.2(3) . .
O2 P1 O1 110.4(2) . .
O3 P1 C1 106.9(3) . .
O2 P1 C1 106.3(3) . .
O1 P1 C1 108.7(3) . .
P1 O1 Zn1 130.9(3) . .
P1 O2 Zn1 135.9(3) . 3_475
P1 O3 Zn1 154.3(3) . 2_575
C9 O4 Zn1 108.7(5) . 1_545
C2 N1 C1 115.2(5) . .
C2 N1 H1C 108.5 . .
C1 N1 H1C 108.5 . .
C2 N1 H1D 108.5 . .
C1 N1 H1D 108.5 . .
H1C N1 H1D 107.5 . .
N1 C1 P1 111.9(4) . .
N1 C1 H1A 109.2 . .
P1 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
P1 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C3 C2 N1 114.6(5) . .
C3 C2 H2A 108.6 . .
N1 C2 H2A 108.6 . .
C3 C2 H2B 108.6 . .
N1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C4 C3 C8 119.0(6) . .
C4 C3 C2 120.3(6) . .
C8 C3 C2 120.8(6) . .
C5 C4 C3 121.0(7) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C6 C5 C4 120.0(7) . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C7 C6 C5 118.5(6) . .
C7 C6 C9 120.3(7) . .
C5 C6 C9 121.2(6) . .
C8 C7 C6 122.4(7) . .
C8 C7 H7A 118.8 . .
C6 C7 H7A 118.8 . .
C7 C8 C3 119.1(7) . .
C7 C8 H8A 120.5 . .
C3 C8 H8A 120.5 . .
O5 C9 O4 123.7(7) . .
O5 C9 C6 120.6(7) . .
O4 C9 C6 115.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.920(4) 2_574
Zn1 O1 1.933(4) .
Zn1 O4 1.936(4) 1_565
Zn1 O2 1.985(5) 3_575
P1 O3 1.495(5) .
P1 O2 1.512(4) .
P1 O1 1.517(5) .
P1 C1 1.831(7) .
O2 Zn1 1.985(5) 3_475
O3 Zn1 1.920(4) 2_575
O4 C9 1.279(9) .
O4 Zn1 1.936(4) 1_545
O5 C9 1.228(8) .
N1 C2 1.502(8) .
N1 C1 1.507(8) .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.495(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.391(9) .
C3 C8 1.392(9) .
C4 C5 1.386(8) .
C4 H4A 0.9300 .
C5 C6 1.384(10) .
C5 H5A 0.9300 .
C6 C7 1.381(10) .
C6 C9 1.502(9) .
C7 C8 1.379(9) .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
