Synthesis, Reactivities, and Catalytic Properties of Iodo-Bridged Polymeric Iridium Complexes with Flexible Carbon Chain-Bridged Bis(tetramethylcyclopentadienyl) Ligands
Tan, Xing; Li, Bin; Xu, Shansheng; Song, Haibin; Wang, Baiquan; Organometallics 32 (2013) 3253–; doi:10.1021/om4001742

data_4089437
_publ_section_title
;
 Synthesis, Reactivities, and Catalytic Properties of Iodo-Bridged
 Polymeric Iridium Complexes with Flexible Carbon Chain-Bridged
 Bis(tetramethylcyclopentadienyl) Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3253
_journal_paper_doi               10.1021/om4001742
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C29 H31 Cl2 I2 Ir P'
_chemical_formula_weight         927.41
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.436(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.339(5)
_cell_length_b                   10.283(3)
_cell_length_c                   18.689(6)
_cell_measurement_reflns_used    11048
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.3
_cell_volume                     2945.2(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.883
_exptl_absorpt_correction_T_max  0.5461
_exptl_absorpt_correction_T_min  0.3398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
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_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0329
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            om4001742_si_001.cif
_cod_data_source_block           Complex_4a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2945.3(16)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4089437