Three Metal‒Organic Frameworks Based on Binodal Inorganic Building Units and Hetero-O, N Donor Ligand: Solvothermal Syntheses, Structures, and Gas Sorption Properties
Luo, Xiaolong; Sun, Libo; Zhao, Jun; Li, Dong-Sheng; Wang, Dongmei; Li, Guanghua; Huo, Qisheng; Liu, Yunling; Crystal Growth & Design 15 (2015) 4901–; doi:10.1021/acs.cgd.5b00791

data_4516380
_publ_section_title
;
 Three Metal--Organic Frameworks Based on Binodal Inorganic Building Units
 and Hetero-O, N Donor Ligand: Solvothermal Syntheses, Structures, and Gas
 Sorption Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4901
_journal_paper_doi               10.1021/acs.cgd.5b00791
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C46 H56 Cu8 I4 N10 O23'
_chemical_formula_sum            'C46 H56 Cu8 I4 N10 O23'
_chemical_formula_weight         2132.92
_chemical_melting_point          ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.209(3)
_cell_length_b                   19.209(3)
_cell_length_c                   10.991(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4055.5(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25800
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.333
_diffrn_reflns_theta_min         1.499
_exptl_absorpt_coefficient_mu    3.643
_exptl_absorpt_correction_T_max  0.5862
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2055
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+5.0054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1883
_reflns_number_total             2055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00791_si_002.cif
_cod_data_source_block           JLU_Liu15
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'none' was changed to '?'
-- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4055.7(14)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4516380
_shelx_shelxl_version_number     2014/7