Structural diversification and photocatalytic properties of zinc(ii) polymers modified by auxiliary N-containing ligands
Yin, Wen-Yu; Huang, Zuo-Long; Tang, Xiao-Yan; Wang, Jun; Cheng, Hong-Jian; Ma, Yun-Sheng; Yuan, Rong-Xin; Liu, Dong; New J. Chem. 39 (2015) 7130–; doi:10.1039/C5NJ01005E

data_7054964
_publ_section_title
;
 Structural diversification and photocatalytic properties of zinc(ii)
 polymers modified by auxiliary N-containing ligands
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7130
_journal_paper_doi               10.1039/C5NJ01005E
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C22 H14 N3 O4 S Zn'
_chemical_formula_sum            'C22 H14 N3 O4 S Zn'
_chemical_formula_weight         481.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-27 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.25(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.434(4)
_cell_length_b                   9.921(2)
_cell_length_c                   14.065(3)
_cell_measurement_reflns_used    54346
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      3.0128
_cell_volume                     2076.8(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method
'1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10896
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.712
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.184
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.891
_reflns_friedel_fraction_full    0.997
_reflns_friedel_fraction_max     0.998
_reflns_number_gt                4028
_reflns_number_total             4723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01005e2.cif
_cod_data_source_block           1047259
_cod_depositor_comments
'Adding full bibliography for 7054962--7054965.cif.'
_cod_database_code               7054964
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.608
_shelx_estimated_absorpt_t_max   0.656
_shelx_res_checksum              54346