Di-μ-chloro-bis{bis[4-(2-pyridyl)benzaldehyde-κ^2^<i>C</i>^2^,<i>N</i>']iridium} dichloromethane sesquisolvate
Bettington, Sylvia; Thompson, Amber L.; Beeby, Andrew; Goeta, Andrés E.; Acta Crystallographica Section E 60 (2004) m827–m829; doi:10.1107/S1600536804011663

data_2203759
_publ_section_title
;Di-\m-chloro-bis{bis[4-(2-pyridyl)benzaldehyde-\k^2^<i>C</i>^2^,<i>N</i>']iridium}
 dichloromethane sesquisolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m827
_journal_page_last               m829
_journal_paper_doi               10.1107/S1600536804011663
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ir2 Cl2 (C12 H8 N O)4], 1.5C H2 Cl2'
_chemical_formula_moiety         'C48 H32 Cl2 Ir2 N4 O4, 1.5C H2 Cl2'
_chemical_formula_sum            'C49.5 H35 Cl5 Ir2 N4 O4'
_chemical_formula_weight         1311.46
_chemical_name_common            (Ir(fppy)2Cl)2
_chemical_name_systematic
;
Di-\m-chloro-bis{bis[4-(2-pyridyl)benzaldehyde-\k^2^C^2^,N']iridium}
dichloromethane sesquisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.562(4)
_cell_angle_beta                 88.993(3)
_cell_angle_gamma                71.629(3)
_cell_formula_units_Z            2
_cell_length_a                   10.577(2)
_cell_length_b                   12.779(2)
_cell_length_c                   17.924(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      3.07
_cell_volume                     2221.7(7)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23666
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    6.336
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            clear_intense_orange
_exptl_crystal_density_diffrn    1.96
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.832
_refine_diff_density_min         -2.601
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         10151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7329
_reflns_number_total             10151
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            hb6042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C49.50 H35 Cl5 Ir2 N4 O4'
_cod_database_code               2203759
_cod_database_fobs_code          2203759