An ionic Fe-based metal–organic-framework with 4′-pyridyl-2,2′:6′,2′′-terpyridine for catalytic hydroboration of alkynes
Zhang, Guoqi; Zheng, Shengping; Neary, Michelle C.; RSC Advances 13 (2023) 2225–2232; doi:10.1039/D2RA08040K

data_7246125
_publ_section_title
;
 An ionic Fe-based metal--organic-framework with
 4&#x2032;-pyridyl-2,2&#x2032;:6&#x2032;,2&#x2032;&#x2032;-terpyridine for
 catalytic hydroboration of alkynes
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_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2225
_journal_page_last               2232
_journal_paper_doi               10.1039/D2RA08040K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C40 H29 Fe N8, 1.5(Cl6 Fe2 O), 0.5(C6 H5 Cl)'
_chemical_formula_sum            'C43 H31.5 Cl9.5 Fe4 N8 O1.5'
_chemical_formula_weight         1244.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-05-30 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                101.764(2)
_cell_angle_beta                 110.162(2)
_cell_angle_gamma                92.028(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4061(12)
_cell_length_b                   14.7072(15)
_cell_length_c                   16.0129(17)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.74
_cell_volume                     2452.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.1114
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.247
_diffrn_reflns_theta_min         1.392
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       plate
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.920
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         14450
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0936P)^2^+5.4130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8204
_reflns_number_total             14450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra08040k2.cif
_cod_data_source_block           gz391fe
_cod_original_formula_sum        'C43 H31.50 Cl9.50 Fe4 N8 O1.50'
_cod_database_code               7246125
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              4912