<i>trans</i>-(2-Benzoylpyridine-κ^2^<i>N</i>,<i>O</i>)dichlorido[2-(2-pyridylcarbonyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>]iridium(III) dichloromethane solvate
Hsueh, Mao-Lin; Yang, Cheng-Hsien; Acta Crystallographica Section E 65 (2009) m269–; doi:10.1107/S1600536809004322

data_2221057
_publ_section_title
;<i>trans</i>-(2-Benzoylpyridine-\k^2^<i>N</i>,<i>O</i>)dichlorido[2-(2-pyridylcarbonyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
 dichloromethane solvate
;
_journal_coeditor_code           FI2071
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m269
_journal_paper_doi               10.1107/S1600536809004322
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ir (C12 H8 N O) Cl2 (C12 H9 N O)], C H2 Cl2'
_chemical_formula_moiety         'C24 H17 Cl2 Ir N2 O2, C H2 Cl2'
_chemical_formula_sum            'C25 H19 Cl4 Ir N2 O2'
_chemical_formula_weight         713.42
_chemical_name_systematic
;
<i>trans</i>-(2-Benzoylpyridine-\k^2^<i>N</i>,<i>O</i>)dichlorido[2-
(2-pyridylcarbonyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>]iridium(III)
dichloromethane solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.543(2)
_cell_angle_beta                 95.719(2)
_cell_angle_gamma                90.641(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8694(9)
_cell_length_b                   11.4600(11)
_cell_length_c                   13.2604(13)
_cell_measurement_reflns_used    8499
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.31
_cell_volume                     1227.6(2)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14570
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    5.900
_exptl_absorpt_correction_T_max  0.624
_exptl_absorpt_correction_T_min  0.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Equant
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.025P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                5416
_reflns_number_total             6075
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2071.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_database_code               2221057
_cod_database_fobs_code          2221057