Di-μ-chloro-bis{bis[2,5-bis(4-methoxyphenyl)-1,3,4-oxadiazole- κ^2^<i>C</i>~2~,<i>N</i>]iridium(III)] dichloromethane disolvate
Chen, Lian-Qing; Yang, Chu-Luo; Qin, Jin-Gui; Acta Crystallographica, Section C 61 (2005) m513–m515; doi:10.1107/S0108270105031951

data_2015216
_publ_section_title
;
Di-\m-chloro-bis{bis[2,5-bis(4-methoxyphenyl)-1,3,4-oxadiazole-
\k^2^<i>C</i>~2~,<i>N</i>]iridium(III)] dichloromethane disolvate
;
_journal_coeditor_code           SQ1229
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m513
_journal_page_last               m515
_journal_paper_doi               10.1107/S0108270105031951
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ir2 (C16 H13 N2 O3)4 Cl2] , 2C H2 Cl2'
_chemical_formula_moiety         'C64 H52 Cl2 Ir2 N8 O12 , 2C H2 Cl2'
_chemical_formula_sum            'C66 H56 Cl6 Ir2 N8 O12'
_chemical_formula_weight         1750.29
_chemical_name_systematic
;
Di-\m-chloro-bis{bis[2,5-bis(4-methoxyphenyl)-1,3,4-oxadiazole-
\k^2^C~2~,N]iridium(III)] dichloromethane disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.423(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5352(10)
_cell_length_b                   23.390(2)
_cell_length_c                   25.239(2)
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      20.42
_cell_measurement_theta_min      2.24
_cell_volume                     6736.2(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Please provide reference)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Siemens SMART 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17436
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6526
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                4696
_reflns_number_total             6526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1229.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        6736.4(10)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015216