Four thiophene-pyridyl-amide-based Zn II /Cd II coordination polymers: Assembly, structures, photocatalytic properties and fluorescent recognition for Fe 3+
Wang, Xiu-Li; Wu, Xiao-Mei; Liu, Guo-Cheng; Li, Qiao-Min; Lin, Hong-Yan; Wang, Xiang; Journal of Solid State Chemistry 249 (2017) 51–57; doi:10.1016/j.jssc.2017.02.018

data_1560512
_publ_section_title
;
 Four thiophene-pyridyl-amide-based Zn II /Cd II coordination polymers:
 Assembly, structures, photocatalytic properties and fluorescent
 recognition for Fe 3+
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              51
_journal_page_last               57
_journal_paper_doi               10.1016/j.jssc.2017.02.018
_journal_volume                  249
_journal_year                    2017
_chemical_formula_sum            'C28 H29 N5 O9 S Zn'
_chemical_formula_weight         676.99
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 100.744(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7419(12)
_cell_length_b                   22.187(3)
_cell_length_c                   18.557(3)
_cell_measurement_reflns_used    3392
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.002
_cell_measurement_theta_min      1.446
_cell_volume                     3131.6(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.446
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.883
_exptl_transmission_factor_min   0.868
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0708P)^2^+7.6753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1629
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3774
_reflns_number_total             5501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-249-51.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1560512
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              10624
_shelx_hkl_checksum              15450