Iridium tricarbido complexes via transmetallation with tricarbidomercurials
Dewhurst, Rian D.; Hill, Anthony F.; Willis, Anthony C.; Dalton Transactions  (2009) 3384–3387; doi:10.1039/b900205g

data_7001199
_publ_section_title
;
 Iridium tricarbido complexes via transmetallation with
 tricarbidomercurials
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3384
_journal_page_last               3387
_journal_paper_doi               10.1039/b900205g
_journal_year                    2009
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' C77 H74 B2 Cl Hg Ir N12 O5 P2 W2 , 2(C5 H12)'
_chemical_formula_sum            'C87 H98 B2 Cl Hg Ir N12 O5 P2 W2'
_chemical_formula_weight         2271.35
_chemical_name_systematic
;
?
;
_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
_audit_creation_date             05-17-05
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2005-05-17 - Report on C87 H98 B2 Cl Hg Ir N12 O5 P2 W2
by Anthony C. Willis
for Anthony F. Hill and Rian Dewhurst

2005-05-17- passes checkcif tests with minor warnings
2009-01-29 - modify cif for referee
;
_cell_angle_alpha                81.4328(17)
_cell_angle_beta                 72.8924(16)
_cell_angle_gamma                69.1166(12)
_cell_formula_units_Z            1
_cell_length_a                   11.4118(4)
_cell_length_b                   13.3666(4)
_cell_length_c                   15.9096(3)
_cell_measurement_reflns_used    70955
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     2164.41(11)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45949
_diffrn_reflns_theta_full        27.547
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.341
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.074
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.56
_refine_ls_extinction_coef       90(10)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0852
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6453
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.33 -0.0617 1.07
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0444
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0369
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6453
_reflns_number_total             9962
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b900205g.txt
_cod_data_source_block           rian20a
_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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C87 H98 B2 Cl Hg Ir N12 O5 P2 W2 '
_cod_database_code               7001199