A Nickel(II) Compound with a Tetradentate Diamine‒Diimine Ligand, (2,4,6,9,11-Pentamethyl-5,8-diazadodeca-4,8-diene-2,11-diamine)nickel(II) Tetrachlorozincate
Gladkikh, Olga P.; Curtis, Neil F.; Heath, Sarah L.; Acta Crystallographica Section C 53 (1997) 1770–1772; doi:10.1107/S0108270197009840

data_2006876
_publ_section_title
;
 A Nickel(II) Compound with a Tetradentate Diamine--Diimine Ligand,
 (2,4,6,9,11-Pentamethyl-5,8-diazadodeca-4,8-diene-2,11-diamine)nickel(II)
 Tetrachlorozincate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1770
_journal_page_last               1772
_journal_paper_doi               10.1107/S0108270197009840
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ni (C15 H32 N4)] [Zn Cl4]'
_chemical_formula_moiety         'C15 H32 N4 Ni1,Zn1 Cl4'
_chemical_formula_sum            'C15 H32 Cl4 N4 Ni Zn'
_chemical_formula_weight         534.33
_chemical_name_systematic
;
 (2,4,6,9,11-pentamethyl-5,8-diazadodeca-4,8-diene-2,11-
diamine)nickel(II) tetrachlorozincate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.121(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3718(14)
_cell_length_b                   17.085(3)
_cell_length_c                   14.351(2)
_cell_measurement_reflns_used    5419
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.18
_cell_volume                     2288.7(6)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14058
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type
'semi-empirical from \y-scans (SHELXTL/PC; Sheldrick, 1994)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.634
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_obs          .0473
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0375P)^2^ + 3.3856P] where
P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1088
_refine_ls_wR_factor_obs         .0918
_reflns_number_observed          3746
_reflns_number_total             5243
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1009.cif
_cod_data_source_block           nipnamp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H32 Cl4 N4 Ni1 Zn1'
_cod_database_code               2006876