[<i>N</i>,<i>N</i>'-Bis(pyrrol-2-ylmethylene)cyclohexane-1,2-diaminato-κ^4^<i>N</i>]nickel(II)
Chen, Jia-Mei; Ruan, Wen-Juan; Gao, Feng; Zhang, Ying-Hui; Zhu, Zhi-Ang; Acta Crystallographica Section E 63 (2007) m1546–m1546; doi:10.1107/S1600536807020673

data_2213176
_publ_section_title
'[<i>N</i>,<i>N</i>'-Bis(pyrrol-2-ylmethylene)cyclohexane-1,2-diaminato-\k^4^<i>N</i>]nickel(II)'
_journal_coeditor_code           BT2334
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1546
_journal_page_last               m1546
_journal_paper_doi               10.1107/S1600536807020673
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C16 H18 N4)]'
_chemical_formula_moiety         'C16 H18 N4 Ni'
_chemical_formula_sum            'C16 H18 N4 Ni'
_chemical_formula_weight         325.05
_chemical_name_systematic
;
[N,N'-Bis(pyrrol-2-ylmethylene)cyclohexane-1,2-diaminato-\k^4^N]nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.697(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.379(3)
_cell_length_b                   8.6247(10)
_cell_length_c                   17.475(2)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.51
_cell_volume                     2993.9(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16412
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_correction_T_min  0.7296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.407
_refine_ls_extinction_coef       0.00459(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+10.3102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                4081
_reflns_number_total             6100
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2334.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213176
_cod_database_fobs_code          2213176