Strong electron-accepting methylviologen dication confined in magnetic hosts: synthesis, structural characterization, charge-transfer and magnetic properties of {(MV)2[Ni(SCN)5]·Cl·2H2O}n and {(MV)[M(N3)2(SCN)2]}n (M = Mn, Co)
Ju, Zhan-Feng; Yao, Qing-Xia; Wu, Wei; Zhang, Jie; Dalton Transactions  (2008) 355–; doi:10.1039/b710628a

data_7003066
_publ_section_title
;
 Strong electron-accepting methylviologen dication confined in magnetic
 hosts: synthesis, structural characterization, charge-transfer and
 magnetic properties of {(MV)2[Ni(SCN)5]&#x00B7;Cl&#x00B7;2H2O}n and
 {(MV)[M(N3)2(SCN)2]}n (M = Mn, Co)
;
_journal_issue                   3
_journal_name_full               'Dalton Transactions'
_journal_page_first              355
_journal_paper_doi               10.1039/b710628a
_journal_year                    2008
_chemical_formula_sum            'C29 H32 Cl N9 Ni O2 S5'
_chemical_formula_weight         793.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4118(2)
_cell_length_b                   23.7160(6)
_cell_length_c                   12.1682(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1838.14(9)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10093
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Siemens SMART'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0677P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                3206
_reflns_number_total             3573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710628a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7003066