#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:32:12 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239732.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_7239732
loop_
_publ_author_name
'Sun, Yayong'
'Wang, Fupeng'
'Fu, Yunlei'
'Chen, Chao'
'Wang, Xuanyi'
'Xiao, Zhenyu'
'Liu, Yanru'
'Xu, Jixiang'
'Li, Bin'
'Wang, Lei'
_publ_section_title
;
 Two new inorganic--organic hybrid zinc phosphites and their derived
 ZnO/ZnS heterostructure for efficient photocatalytic hydrogen production
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              812
_journal_page_last               817
_journal_paper_doi               10.1039/C9RA06919D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C8 H9 N2 O3 P Zn'
_chemical_formula_sum            'C8 H9 N2 O3 P Zn'
_chemical_formula_weight         277.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-13 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.315(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2103(2)
_cell_length_b                   11.7634(5)
_cell_length_c                   17.4168(8)
_cell_measurement_reflns_used    5989
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3800
_cell_measurement_theta_min      2.9120
_cell_volume                     1053.41(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11248
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.644
_diffrn_reflns_theta_min         2.370
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85488
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_description       Rod
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.802
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.1745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0810P)²+137.1431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4731
_refine_ls_wR_factor_ref         0.4740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2462
_reflns_number_total             2647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ra06919d2.cif
_cod_data_source_block           sun-28
_cod_depositor_comments
'Adding full bibliography for 7239731--7239732.cif.'
_cod_database_code               7239732
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2), C8(H8), C1(H1)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Zn1 Zn 0.1502(5) 0.5705(2) 0.41659(13) 0.0263(7) Uani 1 1 d .
P1 P 0.3033(10) 0.3436(4) 0.5015(3) 0.0235(10) Uani 1 1 d .
O3 O 0.593(3) 0.3444(13) 0.5141(9) 0.033(3) Uani 1 1 d .
O1 O 0.192(3) 0.4072(12) 0.4290(9) 0.036(4) Uani 1 1 d .
O2 O 0.201(3) 0.3864(17) 0.5739(8) 0.041(4) Uani 1 1 d .
C7 C -0.019(4) 0.4859(19) 0.0768(10) 0.030(4) Uani 1 1 d .
H7 H -0.027400 0.474408 0.129134 0.036 Uiso 1 1 calc R
C3 C 0.291(4) 0.5847(16) 0.2548(11) 0.028(4) Uani 1 1 d .
C6 C 0.161(5) 0.5632(18) 0.0563(13) 0.033(4) Uani 1 1 d .
N2 N 0.248(4) 0.6477(17) 0.1890(11) 0.038(4) Uani 1 1 d .
C5 C 0.341(5) 0.633(2) 0.1144(13) 0.041(5) Uani 1 1 d .
H5A H 0.510254 0.596235 0.123897 0.049 Uiso 1 1 calc R
H5B H 0.363499 0.707120 0.092178 0.049 Uiso 1 1 calc R
C2 C 0.069(6) 0.728(2) 0.2031(13) 0.044(6) Uani 1 1 d .
H2 H -0.002385 0.784747 0.168740 0.053 Uiso 1 1 calc R
C4 C 0.473(6) 0.4857(19) 0.2647(13) 0.042(6) Uani 1 1 d .
H4A H 0.448038 0.440770 0.218029 0.063 Uiso 1 1 calc GR
H4B H 0.439515 0.439918 0.307588 0.063 Uiso 1 1 calc GR
H4C H 0.649438 0.512668 0.274777 0.063 Uiso 1 1 calc GR
C8 C 0.184(5) 0.574(2) -0.0212(12) 0.039(5) Uani 1 1 d .
H8 H 0.310176 0.621858 -0.035905 0.047 Uiso 1 1 calc R
C1 C 0.014(6) 0.711(3) 0.2759(13) 0.053(7) Uani 1 1 d .
H1 H -0.099081 0.753144 0.300605 0.064 Uiso 1 1 calc R
N1 N 0.158(4) 0.6174(17) 0.3062(10) 0.033(4) Uani 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 0.0033 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 113.0(7) 3_666 .
O3 Zn1 O2 112.3(7) 3_666 3_566
O3 Zn1 N1 109.7(8) 3_666 .
O1 Zn1 N1 111.1(7) . .
O2 Zn1 O1 109.9(8) 3_566 .
O2 Zn1 N1 100.2(7) 3_566 .
O3 P1 O1 111.5(10) . .
O3 P1 O2 110.8(9) . .
O1 P1 O2 112.9(9) . .
P1 O3 Zn1 132.7(9) . 3_666
P1 O1 Zn1 127.4(9) . .
P1 O2 Zn1 128.1(9) . 3_566
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 3_565 .
C8 C7 C6 121.6(18) 3_565 .
N2 C3 C4 123(2) . .
N1 C3 N2 113(2) . .
N1 C3 C4 124.1(19) . .
C7 C6 C5 123.7(19) . .
C8 C6 C7 119(2) . .
C8 C6 C5 117(2) . .
C3 N2 C5 130(2) . .
C3 N2 C2 104.6(18) . .
C2 N2 C5 125(2) . .
C6 C5 H5A 108.9 . .
C6 C5 H5B 108.9 . .
N2 C5 C6 113.4(19) . .
N2 C5 H5A 108.9 . .
N2 C5 H5B 108.9 . .
H5A C5 H5B 107.7 . .
N2 C2 H2 125.9 . .
C1 C2 N2 108(2) . .
C1 C2 H2 125.9 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C7 C8 H8 120.2 3_565 .
C6 C8 C7 120(2) . 3_565
C6 C8 H8 120.2 . .
C2 C1 H1 126.5 . .
C2 C1 N1 107(2) . .
N1 C1 H1 126.5 . .
C3 N1 Zn1 133.4(15) . .
C3 N1 C1 107.1(18) . .
C1 N1 Zn1 119.3(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.929(15) 3_666
Zn1 O1 1.941(14) .
Zn1 O2 1.933(15) 3_566
Zn1 N1 2.007(17) .
P1 O3 1.491(16) .
P1 O1 1.502(15) .
P1 O2 1.530(15) .
C7 H7 0.9300 .
C7 C6 1.39(3) .
C7 C8 1.38(3) 3_565
C3 N2 1.35(3) .
C3 C4 1.49(3) .
C3 N1 1.28(3) .
C6 C5 1.51(3) .
C6 C8 1.38(3) .
N2 C5 1.47(3) .
N2 C2 1.38(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C2 H2 0.9300 .
C2 C1 1.36(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C8 H8 0.9300 .
C1 H1 0.9300 .
C1 N1 1.39(3) .
