Two new inorganic‒organic hybrid zinc phosphites and their derived ZnO/ZnS heterostructure for efficient photocatalytic hydrogen production
Sun, Yayong; Wang, Fupeng; Fu, Yunlei; Chen, Chao; Wang, Xuanyi; Xiao, Zhenyu; Liu, Yanru; Xu, Jixiang; Li, Bin; Wang, Lei; RSC Advances 10 (2020) 812–817; doi:10.1039/C9RA06919D

data_7239732
_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/[\s^2^(Fo^2^)+(0.0810P)^2^+137.1431P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              48711
_olex2_submission_special_instructions 'No special instructions were received'