Triazole-directed hydrogen-bonded structures of cationic iridium(iii) complexes
Rawson, Jeremy M.; Donato, Loïc; Zysman-Colman, Eli; CrystEngComm 16 (2014) 8531–; doi:10.1039/C4CE00980K

data_7217192
_publ_section_title
;
 Triazole-directed hydrogen-bonded structures of cationic iridium(iii)
 complexes
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8531
_journal_paper_doi               10.1039/C4CE00980K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C48 H36 F4 Ir N12, Cl, 2(C3 H5 N), H2 O'
_chemical_formula_sum            'C54 H48 Cl F4 Ir N14 O'
_chemical_formula_weight         1212.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                63.621(2)
_cell_angle_beta                 81.425(2)
_cell_angle_gamma                83.341(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4555(10)
_cell_length_b                   14.7313(12)
_cell_length_c                   15.9151(12)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.391
_cell_measurement_theta_min      2.309
_cell_volume                     2582.8(4)
_computing_cell_refinement       'SAINT v7.58A'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'SHELXTL v6.14 (Bruker AXS, 2003)'
_computing_publication_material  'SHELXTL v6.14 (Bruker AXS, 2003)'
_computing_structure_refinement  'SHELXTL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30645
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.070
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.990
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         10619
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0395P)^2^+5.6958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9048
_reflns_number_total             10619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce00980k1.cif
_cod_data_source_block           cmpnd1
_cod_depositor_comments          'Adding full bibliography for 7217192.cif.'
_cod_database_code               7217192
_shelx_estimated_absorpt_t_min   0.534
_shelx_estimated_absorpt_t_max   0.850
_shelxl_version_number           2013-3
_shelx_res_checksum              27338