<i>trans</i>-[<i>N</i>,<i>N</i>'-Bis(salicylidene)cyclohexane-1,2-diaminato]nickel(II)–chloroform (1/1)
de Castro, B.; Freire, C.; Duarte, M. Teresa; Minas da Piedade, M.F.; Santos, I.C.; Acta Crystallographica Section C 57 (2001) 370–372; doi:10.1107/S0108270100020849

data_2011835
_publ_section_title
;<i>trans</i>-[<i>N</i>,<i>N</i>'-Bis(salicylidene)cyclohexane-1,2-diaminato]nickel(II)--chloroform
 (1/1)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              370
_journal_page_last               372
_journal_paper_doi               10.1107/S0108270100020849
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ni(C20 H20 N2 O2 )] , CHCl3 '
_chemical_formula_moiety         'C20 H20 N2 NiO2 , CH Cl3'
_chemical_formula_sum            'C21 H21 Cl3 N2 Ni O2'
_chemical_formula_weight         498.46
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.249(4)
_cell_length_b                   10.086(9)
_cell_length_c                   16.695(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     2182(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        MoLEN
_computing_molecular_graphics    'ORTEPIII (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  MACH3-Enraf-Nonius
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0333
_diffrn_reflns_av_sigmaI/netI    .0342
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8599
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_count 240
_diffrn_standards_interval_time  5400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipedic
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .03
_refine_diff_density_max         .913
_refine_diff_density_min         -.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          .0660
_refine_ls_R_factor_gt           .0501
_refine_ls_shift/su_max          .041
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0790P)^2^+3.4730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1560
_reflns_number_gt                3068
_reflns_number_total             3839
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1056.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011835
_cod_database_fobs_code          2011835