Hetero-metallic trinuclear nickel(II)-cadmium(II) complexes of a salicylaldimine ligand with thiocyanate, cyanate and azide ions: Isolation of a pair of polymorphs with thiocyanate ion
Lakshmi Kanta Das; Michael G.B. Drew; Ashutosh Ghosh; Inorganica Chimica Acta 393 (2012) 247–254; doi:

data_1512742
_publ_section_title
;
 Hetero-metallic trinuclear nickel(II)-cadmium(II) complexes of a
 salicylaldimine ligand with thiocyanate, cyanate and azide ions:
 Isolation of a pair of polymorphs with thiocyanate ion
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              247
_journal_page_last               254
_journal_volume                  393
_journal_year                    2012
_chemical_formula_sum            'C36 H32 Cd N6 Ni2 O6'
_chemical_formula_weight         874.50
_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
_cell_angle_alpha                90.774(5)
_cell_angle_beta                 100.150(5)
_cell_angle_gamma                90.465(5)
_cell_formula_units_Z            2
_cell_length_a                   9.985(5)
_cell_length_b                   11.982(5)
_cell_length_c                   13.895(5)
_cell_measurement_reflns_used    12492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      1.49
_cell_volume                     1636.1(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12492
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  0.7096
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+1.4255P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                5160
_reflns_number_total             6371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-247-254-3.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512742