Tris(1,10-phenanthroline)cobalt(II) bis(perrhenate) monohydrate
Toumi Akriche, Samah; Al Othman, Zeid Abdellah; Rzaigui, Mohamed; Mahfouz, Refaat Mohamed; Acta Crystallographica Section E 66 (2010) m816–; doi:10.1107/S1600536810022750

data_2226489
_publ_section_title
;
 Tris(1,10-phenanthroline)cobalt(II) bis(perrhenate) monohydrate
;
_journal_coeditor_code           HB5497
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m816
_journal_paper_doi               10.1107/S1600536810022750
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C12 H8 N2)3] [Re O4]2, H2 O'
_chemical_formula_moiety         'C36 H24 Co N6 2+, 2(O4 Re -), H2 O'
_chemical_formula_sum            'C36 H26 Co N6 O9 Re2'
_chemical_formula_weight         1117.96
_chemical_name_systematic
;
Tris(1,10-phenanthroline)cobalt(II) bis(perrhenate) monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.58(2)
_cell_angle_beta                 71.18(2)
_cell_angle_gamma                78.50(3)
_cell_formula_units_Z            2
_cell_length_a                   10.350(5)
_cell_length_b                   13.133(3)
_cell_length_c                   14.392(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     1763.5(10)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            24086
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         5.344
_refine_diff_density_min         -5.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         17274
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2437
_reflns_number_gt                8056
_reflns_number_total             17274
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5497.cif
_cod_data_source_block           I
_cod_original_cell_volume        1763.6(10)
_cod_database_code               2226489
_cod_database_fobs_code          2226489