Neutral and cationic biimidazoledihalogenobis(trimethylphosphine)rhenium(iii) complexes: ion-pairing, acid‒base and redox propertiesElectronic supplementary information (ESI) available: details of the structure determination and refinement for compounds 4, 5, 7 and 9·OPPh3. See http://www.rsc.org/suppdata/dt/b1/b103719f/
Fortin, Sébastien; Fabre, Paul-Louis; Dartiguenave, Michèle; Beauchamp, André L.; Journal of the Chemical Society, Dalton Transactions  (2001) 3520–; doi:10.1039/b103719f

data_7010788
_publ_section_title
;
 Neutral and cationic
 biimidazoledihalogenobis(trimethylphosphine)rhenium(iii) complexes:
 ion-pairing, acid--base and redox propertiesElectronic supplementary
 information (ESI) available: details of the structure determination
 and refinement for compounds 4, 5, 7 and 9&#x00B7;OPPh3. See
 http://www.rsc.org/suppdata/dt/b1/b103719f/
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3520
_journal_paper_doi               10.1039/b103719f
_journal_year                    2001
_chemical_compound_source        'synthesized by the authors, see text'
_chemical_formula_moiety         'C30 H38 I2 N4 O P3 Re'
_chemical_formula_sum            'C30 H38 I2 N4 O P3 Re'
_chemical_formula_weight         1003.554
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.488(2)
_cell_length_b                   12.841(2)
_cell_length_c                   30.166(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.37
_cell_measurement_theta_min      4.02
_cell_volume                     3599.4(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics
'ORTEPII (Johnson (1976) in NRCVAX (Gabe et al (1989))'
_computing_publication_material
'NRCVAX (Gabe et al (1989) and SHELXL93 (Sheldrick (1993))'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29076
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.253
_exptl_absorpt_correction_T_max  0.4309
_exptl_absorpt_correction_T_min  0.2591
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Siemens SHELXTL'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.8519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1920.0
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+10.0985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0924
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                5490
_reflns_number_total             7445
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b103719f.txt
_cod_data_source_block           compound_9_OPPh3
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010788