A stable and porous iridium(iii)-porphyrin metal‒organic framework: synthesis, structure and catalysis
Cui, Hao; Wang, Yingxia; Wang, Yanhu; Fan, Yan-Zhong; Zhang, Li; Su, Cheng-Yong; CrystEngComm 18 (2016) 2203–; doi:10.1039/C6CE00358C

data_7224244
_publ_section_title
;
 A stable and porous iridium(iii)-porphyrin metal--organic framework:
 synthesis, structure and catalysis
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2203
_journal_paper_doi               10.1039/C6CE00358C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C144 H72 Cl3 Ir3 N12 O64 Zr12'
_chemical_formula_weight         4771.72
_chemical_name_systematic        Ir-POF-1
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-11 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   38.3937(2)
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      64.6490
_cell_measurement_theta_min      3.6410
_cell_volume                     56595.2(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.6525
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_max       27
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_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18180
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        64.657
_diffrn_reflns_theta_max         64.657
_diffrn_reflns_theta_min         3.640
_exptl_absorpt_coefficient_mu    3.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.560
_exptl_crystal_description       block
_exptl_crystal_F_000             9176
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.276
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_refine_ls_extinction_coef       0.0000081(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.346
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1790P)^2^+38.0617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3298
_reflns_number_total             4393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00358c2.cif
_cod_data_source_block           L1-Zr-Ir
_cod_depositor_comments          'Adding full bibliography for 7224244.cif.'
_cod_original_cell_volume        56595.2(9)
_cod_database_code               7224244
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.726
_shelx_res_checksum              45355
_shelx_fab_checksum              93151