(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')bromido(1,4,7-trithiacyclononane-κ^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II) hexafluoridophosphate
Fernandes, José A.; Almeida Paz, Filipe A.; Ramos, Ana I.; Santos, Teresa M.; Braga, Susana S.; Acta Crystallographica Section E 67 (2011) m263–; doi:10.1107/S1600536811002662

data_2229018
_publ_section_title
;
 (2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')bromido(1,4,7-trithiacyclononane-\k^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II)
 hexafluoridophosphate
;
_journal_coeditor_code           CV5041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m263
_journal_paper_doi               10.1107/S1600536811002662
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ru Br (C10 H8 N2) (C6 H12 S3)] P F6'
_chemical_formula_moiety         'C16 H20 Br N2 Ru S3 +, F6 P -'
_chemical_formula_sum            'C16 H20 Br F6 N2 P Ru S3'
_chemical_formula_weight         662.47
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N'</i>)bromido(1,4,7-trithiacyclononane-
\k^3^<i>S</i>,<i>S</i>',<i>S</i>'')ruthenium(II) hexafluoridophosphate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.446(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0660(7)
_cell_length_b                   13.4377(8)
_cell_length_c                   13.3359(8)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.39
_cell_measurement_theta_min      2.61
_cell_volume                     2138.8(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII X8 KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38626
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         3.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.028
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+1.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                4989
_reflns_number_total             5736
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5041.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229018
_cod_database_fobs_code          2229018