Syntheses, crystal structures and magnetic properties of four cyano-bridged bimetallic alternating chain complexes based on [CrIII(salen)(CN)2]− and [CrIII(bipy)(CN)4]− building blocks
Zhang, Qian; Zhou, Hongbo; Shen, Xiaoping; Zhou, Hu; Yang, Yuqi; New Journal of Chemistry 37 (2013) 941–; doi:10.1039/c2nj41059a

data_7053023
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of four
 cyano-bridged bimetallic alternating chain complexes based on
 [CrIII(salen)(CN)2]&#x2212; and [CrIII(bipy)(CN)4]&#x2212; building
 blocks
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              941
_journal_paper_doi               10.1039/c2nj41059a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C102 H92 Cr3 Mn3 N18 O16'
_chemical_formula_weight         2146.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.988(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.039(5)
_cell_length_b                   20.336(6)
_cell_length_c                   16.729(5)
_cell_measurement_temperature    291(2)
_cell_volume                     5453(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38691
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.693
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2210
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0400P)^2^+0.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                7368
_reflns_number_total             10517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj41059a.txt
_cod_data_source_block           1
_cod_database_code               7053023