Bis(4,4'-dimethyl-2,2'-bipyridinium) hexachlororhenium(IV) dihydrate
Andrzej Kochel; Acta Crystallographica Section E 60 (2004) m859–m860; doi:10.1107/S1600536804012255

data_2203782
_publ_section_title
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 Bis(4,4'-dimethyl-2,2'-bipyridinium) hexachlororhenium(IV) dihydrate
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m859
_journal_page_last               m860
_journal_paper_doi               10.1107/S1600536804012255
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '(C12 H13 N2)2 [Re Cl6], 2H2 O'
_chemical_formula_moiety         '2C12 H13 N2 1+, Cl6 Re 2-, 2H2 O'
_chemical_formula_sum            'C24 H30 Cl6 N4 O2 Re'
_chemical_formula_weight         805.43
_chemical_name_systematic
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Bis(4,4'-dimethyl-2,2'-bipyridinium) hexachlororhenium(IV) dihydrate
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_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.50(3)
_cell_angle_beta                 98.46(3)
_cell_angle_gamma                102.37(3)
_cell_formula_units_Z            1
_cell_length_a                   7.991(2)
_cell_length_b                   8.611(2)
_cell_length_c                   11.007(2)
_cell_measurement_reflns_used    2310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.16
_cell_volume                     713.6(3)
_computing_cell_refinement       'KM-4-CCD Software'
_computing_data_collection
'KM-4-CCD Software (Oxford Diffraction, 1995-2004)'
_computing_data_reduction        'KM-4-CCD Software'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  KM-4-CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5601
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    4.849
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3107
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0147P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2378
_reflns_number_total             3107
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6215.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 

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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2203782
_cod_database_fobs_code          2203782