Two Novel Metal-Organic Frameworks functionalised with pentamethylcyclopentadienyl iridium(III) chloride for catalytic conversion of carbon dioxide to formate
Gumbo, Maureen; Makhubela, Banothile C.E.; Mehlana, Gift; Dalton Transactions  (2023) –; doi:10.1039/D3DT00635B

data_7712818
_publ_section_title
;
 Two Novel Metal-Organic Frameworks functionalised with
 pentamethylcyclopentadienyl iridium(III) chloride for catalytic
 conversion of carbon dioxide to formate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00635B
_journal_year                    2023
_chemical_formula_sum            'C24 H29 Ce N5 O10'
_chemical_formula_weight         684.62
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_space_group_symop_operation_xyz 'x, y, z'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                68.7120(10)
_cell_angle_beta                 86.0230(10)
_cell_angle_gamma                74.3420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0554(4)
_cell_length_b                   11.1554(4)
_cell_length_c                   13.6202(5)
_cell_measurement_reflns_used    97080
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.5124
_cell_volume                     1370.03(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            96280
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.414
_diffrn_reflns_theta_min         2.031
_exptl_absorpt_coefficient_mu    1.725
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       Block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.937
_exptl_transmission_factor_min   0.856
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+2.7337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0581
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6167
_reflns_number_total             6850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00635b2.cif
_cod_data_source_block           CSTRUCTJMS7CEcebpda
_cod_original_sg_number          2
_cod_original_sg_symbol_Hall     '-P 1'
_cod_original_sg_symbol_H-M      'P -1'
_cod_database_code               7712818
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              57071