Crystal structures and magnetic properties of chiral heterobimetallic chains based on the dicyanoruthenate building block.
Ru, Jing; Gao, Feng; Yao, Min-Xia; Wu, Tao; Zuo, Jing-Lin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 18047–18055; doi:10.1039/c4dt02518k

data_7032735
_publ_section_title
;
 Crystal structures and magnetic properties of chiral heterobimetallic
 chains based on the dicyanoruthenate building block.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18047
_journal_page_last               18055
_journal_paper_doi               10.1039/c4dt02518k
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C92 H72 Mn2 N12 O8 Ru2'
_chemical_formula_sum            'C92 H72 Mn2 N12 O8 Ru2'
_chemical_formula_weight         1785.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                100.140(2)
_cell_angle_beta                 104.427(3)
_cell_angle_gamma                107.371(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2812(13)
_cell_length_b                   20.8357(15)
_cell_length_c                   20.9023(15)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.621
_cell_measurement_theta_min      2.194
_cell_volume                     5146.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36290
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.8830
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2089
_refine_ls_number_reflns         27368
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0700P)^2^+1.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                21224
_reflns_number_total             27368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02518k2.cif
_cod_data_source_block           rr
_cod_depositor_comments
'Adding full bibliography for 7032733--7032736.cif.'
_cod_original_sg_symbol_H-M      p1
_cod_database_code               7032735