W~2~Ir~2~(CO)~10~(η^5^-C~5~H~4~Me)~2~
Lucas, Nigel T.; Notaras, Eleni G. A.; Humphrey, Mark G.; Acta Crystallographica Section E 57 (2001) m132–m133; doi:10.1107/S1600536801003750

data_2200107
_publ_section_title
;
 W~2~Ir~2~(CO)~10~(\h^5^-C~5~H~4~Me)~2~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m132
_journal_page_last               m133
_journal_paper_doi               10.1107/S1600536801003750
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[W2 Ir2 (C6 H7)2 (C O)10]'
_chemical_formula_moiety         'C22 H14 Ir2 O10 W2'
_chemical_formula_structural     '(C5 H4 (C H3))2 (C O)10 Ir2 W2'
_chemical_formula_sum            'C22 H14 Ir2 O10 W2'
_chemical_formula_weight         1190.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.7702(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.30350(10)
_cell_length_b                   8.56290(10)
_cell_length_c                   31.2876(2)
_cell_measurement_reflns_used    267775
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     4886.75(7)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction
;
DENZO and Scalepak (Otwinowski & Minor, 1997)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1997)'
_computing_structure_solution
;
PATTY in DIRDIF92 (Beurskens et al., 1992)
;
_diffrn_ambient_temperature      200
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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     .7107
_diffrn_reflns_av_R_equivalents  .077
_diffrn_reflns_av_sigmaI/netI    .040
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            129999
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    20.339
_exptl_absorpt_correction_T_max  .193
_exptl_absorpt_correction_T_min  .029
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian (Coppens, 1970) implemented in maXus (1999)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    3.236
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4224.00
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         3.35
_refine_diff_density_min         -2.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.400
_refine_ls_goodness_of_fit_ref   1.812
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0586
_refine_ls_R_factor_gt           .0423
_refine_ls_shift/su_max          .0320
_refine_ls_shift/su_mean         .0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0758
_refine_ls_wR_factor_ref         .0537
_reflns_number_gt                12656
_reflns_number_total             14253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6017.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4886.75(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200107
_cod_database_fobs_code          2200107