A cyano-bridged molecular magnet with a novel two-dimensional brick wall structure
Kou, Hui-Zhong; Gao, Song; Ma, Bao-Qing; Liao, Dai-Zheng; Chemical Communications  (2000) 1309–; doi:10.1039/b003089i

data_7110977
_publ_section_title
;
 A cyano-bridged molecular magnet with a novel two-dimensional brick wall
 structure
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1309
_journal_paper_doi               10.1039/b003089i
_journal_year                    2000
_chemical_formula_sum            'C48 H114 Fe2 N30 Ni3 O12'
_chemical_formula_weight         1591.52
_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                102.06(3)
_cell_angle_beta                 101.24(3)
_cell_angle_gamma                92.67(3)
_cell_formula_units_Z            1
_cell_length_a                   10.018(2)
_cell_length_b                   13.861(3)
_cell_length_c                   15.162(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2011.0(8)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'NONIUS Kappa CCD'
_computing_data_reduction        'HKL Denzo & Maxus'
_computing_molecular_graphics    'Siemens SHELXL (1990)'
_computing_publication_material  'Siemens SHELXL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'NONIUS Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.2777
_diffrn_reflns_av_sigmaI/netI    0.3537
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26679
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.2819
_refine_ls_R_factor_gt           0.0850
_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^)+(0.1011P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                2227
_reflns_number_total             7004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003089isup1.cif
_cod_data_source_block           B003089I
_cod_original_cell_volume        2011.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110977