Two Novel Cyanide-Bridged Bimetallic Magnetic Chains Derived from Manganese(III) Schiff Bases and Hexacyanochromate(III) Building Blocks
Chun Yang; Qing-Lun Wang; Jing Qi; Yue Ma; Shi-Ping Yan; Guang-Ming Yang; Peng Cheng; Dai-Zheng Liao; Inorganic Chemistry 50 (2011) 4006–4015; doi:10.1021/ic102495t

data_4324952
_publ_section_title
;
 Two Novel Cyanide-Bridged Bimetallic Magnetic Chains Derived from
 Manganese(III) Schiff Bases and Hexacyanochromate(III) Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4006
_journal_page_last               4015
_journal_paper_doi               10.1021/ic102495t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C29.5 H28.25 Cl3 Cr0.5 Mn1.5 N6 O7.75'
_chemical_formula_weight         805.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.58(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.771(8)
_cell_length_b                   11.199(2)
_cell_length_c                   19.971(4)
_cell_measurement_reflns_used    8736
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.39
_cell_volume                     7620(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26724
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.8404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3278
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00122(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6633
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0853
_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^)+(0.1116P)^2^+33.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.2301
_reflns_number_gt                5237
_reflns_number_total             6633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102495t_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_formula_sum        'C29.50 H28.25 Cl3 Cr0.50 Mn1.50 N6 O7.75'
_cod_database_code               4324952