Atropisomerism in a thermally switchable, cyclometallated iridium complex.
Howarth, Ashlee J.; Davies, David L.; Lelj, Francesco; Wolf, Michael O.; Patrick, Brian O.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10150–10152; doi:10.1039/c2dt31120h

data_7020257
_publ_section_title
;
 Atropisomerism in a thermally switchable, cyclometallated iridium
 complex.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10150
_journal_page_last               10152
_journal_paper_doi               10.1039/c2dt31120h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C47 H44 F6 Ir N6 P'
_chemical_formula_weight         1030.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.697(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7310(17)
_cell_length_b                   23.624(2)
_cell_length_c                   21.5847(19)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.61
_cell_volume                     8613.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73975
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.576
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         12853
_refine_ls_number_restraints     937
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+51.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                10250
_reflns_number_total             12853
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31120h.txt
_cod_data_source_block           mw162
_cod_original_cell_volume        8613.6(14)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7020257