Crystal structure of 2-(1H-pyrazol-3-yl-κN)pyridine-κN-bis(2-(2,4-difluorophenyl)pyridinato-κ 2 C,N)iridium(III) sesquihydrate, C30H18F4IrN5·1.5[H2O]
Abdul Latiff, Aqilah; Chong, Yan Yi; Mark-Lee, Wun Fui; Kassim, Mohammad B.; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 689–692; doi:10.1515/ncrs-2022-0076

data_8107189
_publ_section_title
;
 Crystal structure of
 2-(1H-pyrazol-3-yl-\kN)pyridine-\kN-bis(2-(2,4-difluorophenyl)pyridinato-\k
 2 C,N)iridium(III) sesquihydrate, C30H18F4IrN5&#x00B7;1.5[H2O]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              689
_journal_page_last               692
_journal_paper_doi               10.1515/ncrs-2022-0076
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C30 H18 F4 Ir N5, 1.5[H2O]'
_chemical_formula_sum            'C30 H18 F4 Ir N5'
_chemical_formula_weight         716.69
_chemical_name_systematic
;
2-(1<i>H</i>-pyrazol-3-yl-\k<i>N</i>)pyridine-\k^2^<i>N</i>-bis(2-(2,4-\
difluorophenyl)pyridinato-\k^2^<i>C</i>,<i>N</i>)iridium(III) sesquihydrate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   37.5562(5)
_cell_length_b                   37.5562(5)
_cell_length_c                   9.2031(2)
_cell_measurement_reflns_used    9668
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.75
_cell_volume                     12980.7(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0274
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            96933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         2.425
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.6808.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.435
_exptl_transmission_factor_min   0.364
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.361
_refine_ls_extinction_coef       0.00077(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+24.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7461
_reflns_number_total             8041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0076_suppl.cif
_cod_data_source_block           e5i4
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               8107189
_shelx_estimated_absorpt_t_min   0.256
_shelx_estimated_absorpt_t_max   0.490
_shelx_res_checksum              96720
_shelx_hkl_checksum              34172
_shelx_fab_checksum              83524
_publcif_funding_html
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