Bis[tris(ethylenediamine)cobalt(III)] dichlorobis[μ-(1-hydroxyethylidene)diphosphonato(4–)]diruthenium(II,III)(<i>Ru{–</i>Ru}) chloride trihydrate
Peng, Yang; Li, Yi-Zhi; Bao, Song-Song; Zheng, Li-Min; Acta Crystallographica Section C 60 (2004) m302–m304; doi:10.1107/S0108270104009333

data_2014087
_publ_section_title
;Bis[tris(ethylenediamine)cobalt(III)]
 dichlorobis[\m-(1-hydroxyethylidene)diphosphonato(4--)]diruthenium(II,III)(<i>Ru{--</i>Ru})
 chloride trihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m302
_journal_page_last               m304
_journal_paper_doi               10.1107/S0108270104009333
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Co (C2 H8 N2)3]2 [Ru2 Cl2 (C2 H4 O7 P2)2] Cl, 3H2 O'
_chemical_formula_moiety
'2C6 H24 Co N6 3+, C4 H8 Cl2 O14 P4 Ru2 5-, Cl -, 3H2 O1'
_chemical_formula_sum            'C16 H62 Cl3 Co2 N12 O17 P4 Ru2'
_chemical_formula_weight         1245.01
_chemical_name_systematic
;
Bis[tris(ethylenediamine)cobalt(III)] dichlorobis[\m-(1-
hydroxyethylidene)diphosphonato(4-)]diruthenium(II,III)(Ru---Ru)
chloride trihydrate
;
_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                90.788(3)
_cell_angle_beta                 91.362(4)
_cell_angle_gamma                96.273(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5166(16)
_cell_length_b                   15.297(2)
_cell_length_c                   15.497(2)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.32
_cell_volume                     2477.1(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                6430
_reflns_number_total             8573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1174.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        2477.2(6)
_cod_database_code               2014087
_cod_database_fobs_code          2014087