Unique structural micro-adjustments in a new benzothiadiazole-derived Zn( <scp>ii</scp> ) metal organic framework via simple photochemical decarboxylation
Han, Xiao; Cheng, Qing; Meng, Xiangru; Shao, Zhichao; Ma, Ke; Wei, Donghui; Ding, Jie; Hou, Hongwei; Chemical Communications 53 (2017) 10314–10317; doi:10.1039/C7CC06125K

data_1546840
_publ_section_title
;
 Unique structural micro-adjustments in a new benzothiadiazole-derived Zn(
 <scp>ii</scp> ) metal organic framework via simple photochemical
 decarboxylation
;
_journal_issue                   74
_journal_name_full               'Chemical Communications'
_journal_page_first              10314
_journal_page_last               10317
_journal_paper_doi               10.1039/C7CC06125K
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C20.5 H14 N5.5 O9.5 S2 Zn2'
_chemical_formula_weight         684.23
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-19 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3938(1)
_cell_length_b                   19.3938(1)
_cell_length_c                   14.1496(1)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      72.8760
_cell_measurement_theta_min      3.8470
_cell_volume                     5321.94(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119.99(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11489
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.196
_diffrn_reflns_theta_min         3.223
_exptl_absorpt_coefficient_mu    4.241
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.654
_exptl_transmission_factor_min   0.542
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0373P)^2^+2.2416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4905
_reflns_number_total             5144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06125k5.cif
_cod_data_source_block           1_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5321.94(7)
_cod_original_formula_sum        'C20.50 H14 N5.50 O9.50 S2 Zn2'
_cod_database_code               1546840
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.394
_shelx_estimated_absorpt_t_max   0.676
_shelx_res_checksum              13873
_shelx_fab_checksum              52875