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_7054962
_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         '2(C16 H10 N2 O4 S Zn), 2(H O0.50)'
_chemical_formula_sum            'C32 H22 N4 O9 S2 Zn2'
_chemical_formula_weight         801.44
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 98.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.304(2)
_cell_length_b                   12.582(3)
_cell_length_c                   17.040(3)
_cell_measurement_reflns_used    47567
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.0986
_cell_volume                     2184.3(8)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0370
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21095
_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         27.480
_diffrn_reflns_theta_min         3.238
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+1.1004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4119
_reflns_number_total             4992
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01005e2.cif
_cod_data_source_block           1047257
_cod_depositor_comments
'Adding full bibliography for 7054962--7054965.cif.'
_cod_database_code               7054962
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              58447