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_1512741
_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 O4 S2'
_chemical_formula_weight         906.62
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.517(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0391(3)
_cell_length_b                   16.4365(4)
_cell_length_c                   19.2764(5)
_cell_measurement_reflns_used    30128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.85
_cell_measurement_theta_min      3.53
_cell_volume                     3497.45(16)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1373
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30128
_diffrn_reflns_theta_full        61.85
_diffrn_reflns_theta_max         61.85
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    7.602
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.093
_refine_diff_density_min         -2.201
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  w=1/[\s^2^(Fo^2^)+(0.1573P)^2^+45.0367P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2412
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                4535
_reflns_number_total             5095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-247-254-2.cif
_cod_data_source_block           1B
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1512741