Chlorido-pentamethylcyclopentadienyl-[2-(2-pyridyl-кN)-ferrocenyl-кC]-iridium(III)
Weigand, Stefan; Sünkel, Karlheinz; Molbank 2024 (2024) M1770–; doi:10.3390/M1770

data_1571120
_publ_section_title
;
 Chlorido-pentamethylcyclopentadienyl-[2-(2-pyridyl-&#x043A;N)-ferrocenyl-&#x043A;C]-iridium(III)
;
_journal_issue                   1
_journal_name_full               Molbank
_journal_page_first              M1770
_journal_paper_doi               10.3390/M1770
_journal_volume                  2024
_journal_year                    2024
_chemical_formula_moiety         '(H2 O), 2 (C H2 Cl2), 8 (C25 H27 Cl Fe Ir N)'
_chemical_formula_sum            'C202 H222 Cl12 Fe8 Ir8 N8 O'
_chemical_formula_weight         5187.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90.3010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.7102(6)
_cell_length_b                   18.9149(4)
_cell_length_c                   15.7234(2)
_cell_measurement_reflns_used    16093
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.134
_cell_volume                     9133.3(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         3.298
_diffrn_source                   phi/omega-scan
_exptl_absorpt_coefficient_mu    6.646
_exptl_absorpt_correction_T_max  0.5682
_exptl_absorpt_correction_T_min  0.3859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. SADABS. Version 2008/1.
Multi-Scan Absorption Correction Program.
University of G\"ottingen, Germany, 2008.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5052
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8342
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0354P)^2^+65.6096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6736
_reflns_number_total             8342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            on305.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571120
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.277
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              51226
_shelx_hkl_checksum              59744