Functional Metal-Organic Frameworks via Ligand Doping: Influences of Ligand Charge and Steric Demand.
Wang, Cheng; Liu, Demin; Xie, Zhigang; Lin, Wenbin; Inorganic chemistry 53 (2014) 1331–1338; doi:10.1021/ic402015q

data_4337367
_publ_section_title
;
 Functional Metal-Organic Frameworks via Ligand Doping: Influences of
 Ligand Charge and Steric Demand.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1331
_journal_page_last               1338
_journal_paper_doi               10.1021/ic402015q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C30 Ir3 N18 O13 Zn4'
_chemical_formula_weight         1658.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.0239(15)
_cell_length_b                   34.0239(15)
_cell_length_c                   34.0239(15)
_cell_measurement_temperature    293(2)
_cell_volume                     39387(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3865
_diffrn_reflns_theta_full        38.05
_diffrn_reflns_theta_max         38.05
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.512
_exptl_absorpt_correction_T_max  0.6611
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SABADS
_exptl_crystal_density_diffrn    0.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6088
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.639
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.639
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.1464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4220
_refine_ls_wR_factor_ref         0.4455
_reflns_number_gt                369
_reflns_number_total             593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402015q_si_001.cif
_cod_data_source_block           MOF1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4337367