The synthesis, structures and magnetic properties of polynuclear Ru(III)-3d (3d = Mn(II/III), Ni(II), Cu(II)) compounds based on [Ru(III)(Q)(2)(CN)(2)](-).
Xiang, Jing; Jia, Li-Hui; Wang, Bing-Wu; Yiu, Shek-Man; Peng, Shie-Ming; Wong, Wai-Yeung; Gao, Song; Lau, Tai-Chu; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3876–3887; doi:10.1039/c2dt32331a

data_7020999
_publ_section_title
;
 The synthesis, structures and magnetic properties of polynuclear
 Ru(III)-3d (3d = Mn(II/III), Ni(II), Cu(II)) compounds based on
 [Ru(III)(Q)(2)(CN)(2)](-).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3876
_journal_page_last               3887
_journal_paper_doi               10.1039/c2dt32331a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C51 H52 N12 Ni O7 Ru2'
_chemical_formula_weight         1205.90
_chemical_name_systematic
;
?
;
_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                95.113(2)
_cell_angle_beta                 96.982(2)
_cell_angle_gamma                102.153(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7692(4)
_cell_length_b                   13.5116(4)
_cell_length_c                   17.1714(6)
_cell_measurement_reflns_used    11711
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.00
_cell_volume                     2631.04(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31128
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11896
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0764P)^2^+4.9385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                7215
_reflns_number_total             11896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32331a.txt
_cod_data_source_block           ic13997
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020999