Vibrational circular dichroism and single crystal X-Ray diffraction analyses of [Ir(bzq)2(phen)](+) (bzq = benzo[h]quinoline; phen = 1,10-phenanthroline): absolute configuration and role of CH-π interaction in molecular packing.
Takimoto, Kazuyoshi; Watanabe, Yutaka; Mori, Shigeki; Sato, Hisako; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4397–4402; doi:10.1039/c7dt00606c

data_7042317
_publ_section_title
;
 Vibrational circular dichroism and single crystal X-Ray diffraction
 analyses of [Ir(bzq)2(phen)](+) (bzq = benzo[h]quinoline; phen =
 1,10-phenanthroline): absolute configuration and role of CH-\p
 interaction in molecular packing.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4397
_journal_page_last               4402
_journal_paper_doi               10.1039/c7dt00606c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C38 H24 Ir N4, Cl O4, 3(C H2 Cl2)'
_chemical_formula_sum            'C41 H30 Cl7 Ir N4 O4'
_chemical_formula_weight         1083.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-16 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.251(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.39950(19)
_cell_length_b                   20.0326(2)
_cell_length_c                   16.0729(2)
_cell_measurement_reflns_used    48248
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      1.89
_cell_volume                     4073.15(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            69149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.684
_diffrn_source                   'Varimax 40 kV 10 mA Rotating anode'
_exptl_absorpt_coefficient_mu    3.785
_exptl_absorpt_correction_T_max  0.566
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.985
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+9.2469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9366
_reflns_number_total             9825
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00606c2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7042317--7042318.cif.'
_cod_database_code               7042317
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.601
_shelx_res_checksum              2871