Unraveling the multi-functional behavior in a series of Metal Organic Frameworks
Sanda, Suresh; Biswas, Soumava; Parshamoni, Srinivasulu; Konar, Sanjit; Journal of Solid State Chemistry 229 (2015) 103–111; doi:10.1016/j.jssc.2015.05.012

data_1561829
_publ_section_title
;
 Unraveling the multi-functional behavior in a series of Metal Organic
 Frameworks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               111
_journal_paper_doi               10.1016/j.jssc.2015.05.012
_journal_volume                  229
_journal_year                    2015
_chemical_formula_moiety         'C22 H14 N2 O4 S2 Zn'
_chemical_formula_sum            'C22 H14 N2 O4 S2 Zn'
_chemical_formula_weight         499.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                65.310(2)
_cell_angle_beta                 74.889(2)
_cell_angle_gamma                72.067(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1182(8)
_cell_length_b                   11.2423(9)
_cell_length_c                   11.6976(9)
_cell_measurement_reflns_used    8438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.42
_cell_volume                     1249.08(17)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0971
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26580
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.485
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.199
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.583
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0531P)^2^+3.1001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2854
_reflns_number_total             4408
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc4.cif
_cod_data_source_block           compound1
_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_cell_volume        1249.09(17)
_cod_database_code               1561829
_shelxl_version_number           2014/6
_shelx_res_checksum              32468
_shelx_hkl_checksum              79582