Tetrakis(3-cyanopyridine)diisothiocyanatonickel(II) and its clathrates with EtOH and CH2Cl2: structures, thermal stabilities and enthalpies of guest release
Kilkenny, Mairi L.; Nassimbeni, Luigi R.; Journal of the Chemical Society, Dalton Transactions  (2001) 3065–3068; doi:10.1039/b105299n

data_7010920
_publ_section_title
;
 Tetrakis(3-cyanopyridine)diisothiocyanatonickel(II) and its clathrates
 with EtOH and CH2Cl2: structures, thermal stabilities and enthalpies
 of guest release
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3065
_journal_page_last               3068
_journal_paper_doi               10.1039/b105299n
_journal_year                    2001
_chemical_formula_sum            'C30 H28 N10 Ni O2 S2'
_chemical_formula_weight         683.45
_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                 96.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.737(4)
_cell_length_b                   11.527(2)
_cell_length_c                   17.120(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3476.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8676
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.720
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.507
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+7.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                2476
_reflns_number_total             3921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105299n.txt
_cod_data_source_block           c:\ethc2c\NidiEt:
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7010920