2,2'-Bipyrimidinium hexachlororhenate(IV) dihydrate
Andrzej Kochel; Acta Crystallographica Section E 61 (2005) m759–m760; doi:10.1107/S1600536805008937

data_2205494
_publ_section_title
;
 2,2'-Bipyrimidinium hexachlororhenate(IV) dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m759
_journal_page_last               m760
_journal_paper_doi               10.1107/S1600536805008937
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C8 H8 N4) [Re Cl6], 2H2 O'
_chemical_formula_moiety         'C8 H8 N4 2+, Cl6 Re 2-, 2H2 O'
_chemical_formula_sum            'C8 H12 Cl6 N4 O2 Re'
_chemical_formula_weight         595.13
_chemical_name_systematic
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2,2'-Bipyrimidinium hexachlororhenate(IV) dihydrate
;
_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   'difmap (O-H and N-H) and geom (C-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.18(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.941(2)
_cell_length_b                   12.199(2)
_cell_length_c                   9.804(2)
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.50
_cell_measurement_theta_min      3.21
_cell_volume                     837.2(4)
_computing_cell_refinement       KM4CCD
_computing_data_collection       'KM4CCD software (Oxford Diffraction, 2004)'
_computing_data_reduction        KM4CCD
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  KM4/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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14616
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.50
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    8.221
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.748
_refine_diff_density_min         -2.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0255P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                2860
_reflns_number_total             3711
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6166.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        837.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H12 Cl6 N4 O2 Re '
_cod_database_code               2205494
_cod_database_fobs_code          2205494