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_4337368
_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            'C55 H0 Ir N8 O10 Zn2'
_chemical_formula_weight         1255.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           Orthorgonal
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                   18.3559(14)
_cell_length_b                   26.314(2)
_cell_length_c                   42.406(3)
_cell_measurement_temperature    296(2)
_cell_volume                     20483(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8584
_diffrn_reflns_theta_full        38.12
_diffrn_reflns_theta_max         38.12
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.294
_exptl_absorpt_correction_T_max  0.6158
_exptl_absorpt_correction_T_min  0.5065
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4785
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1736
_refine_ls_R_factor_gt           0.1256
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.7537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3232
_refine_ls_wR_factor_ref         0.3568
_reflns_number_gt                2308
_reflns_number_total             4785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402015q_si_002.cif
_cod_data_source_block           MOF2
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               4337368