Synthesis of a new type of alkene metal complex using face-capping thione-alkene ligands.
Zhang, Long; Yan, Tao; Han, Ying-Feng; Hahn, F. Ekkehardt; Jin, Guo-Xin; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8797–8800; doi:10.1039/c5dt01311a

data_7035076
_publ_section_title
;
 Synthesis of a new type of alkene metal complex using face-capping
 thione-alkene ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8797
_journal_page_last               8800
_journal_paper_doi               10.1039/c5dt01311a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C22 H37 Cl2 Ir N4 O3 S2'
_chemical_formula_weight         732.77
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-11 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    203(2)
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_cell_volume                     5432.1(6)
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.996
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_diffrn_reflns_limit_k_min       -29
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19418
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_max         27.362
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_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_size_min          0.340
_platon_squeeze_details          ' '
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6117
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_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+23.8224P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5547
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01311a2.cif
_cod_data_source_block           1-Cl2
_cod_depositor_comments
'Adding full bibliography for 7035074--7035080.cif.'
_cod_database_code               7035076
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