Crystal structure and magnetic properties of a new two-dimensional cyano-bridged bimetallic assembly [NiL′]3[Cr(CN)5(NO)]2·10H2O (L′ = 3,10-dimethyl-1,3,5,8,10,12-hexaazacyclotetradecane)
Kou, Hui-Zhong; Gao, Song; Ma, Bao-Qing; Liao, Dai-Zheng; Chemical Communications  (2000) 713–; doi:10.1039/b001005g

data_7110885
_publ_section_title
;
 Crystal structure and magnetic properties of a new two-dimensional
 cyano-bridged bimetallic assembly
 [NiL&#x2032;]3[Cr(CN)5(NO)]2&#x00B7;10H2O (L&#x2032; =
 3,10-dimethyl-1,3,5,8,10,12-hexaazacyclotetradecane)
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              713
_journal_paper_doi               10.1039/b001005g
_journal_year                    2000
_chemical_formula_sum            'C40 H98 Cr2 N30 Ni3 O12'
_chemical_formula_weight         1471.61
_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                 105.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.836(5)
_cell_length_b                   15.369(3)
_cell_length_c                   19.478(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7465(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48195
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    1.31
_exptl_crystal_description       plate
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         8871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0605
_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^)+(0.1061P)^2^+13.9015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                6257
_reflns_number_total             8871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001005gsup1.cif
_cod_data_source_block           NiCr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        7466(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110885