<i>trans</i>-Bis(dicyanamido-<i>N</i>)tetrakis(4-methylimidazole-<i>N</i>^1^)nickel(II)
Kožíšek, J.; Paulus, H.; Danková, M.; Hvastijová, M.; Acta Crystallographica Section C 52 (1996) 3019–3020; doi:10.1107/S0108270196010311

data_2005793
_publ_section_title
<i>trans</i>-Bis(dicyanamido-<i>N</i>)tetrakis(4-methylimidazole-<i>N</i>^1^)nickel(II)
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3019
_journal_page_last               3020
_journal_paper_doi               10.1107/S0108270196010311
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C2 N3)2 (C4 H6 N2)4]'
_chemical_formula_moiety         'C20 H24 N14 Ni'
_chemical_formula_sum            'C20 H24 N14 Ni'
_chemical_formula_weight         519.24
_chemical_name_systematic
;
Bis(dicyanamide)tetrakis(4-methylimidazole) nickel(II) complex,
C~20~H~24~N~14~Ni~1~
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                107.85(2)
_cell_angle_beta                 93.67(2)
_cell_angle_gamma                104.74(2)
_cell_formula_units_Z            2
_cell_length_a                   9.448(3)
_cell_length_b                   9.918(3)
_cell_length_c                   15.173(5)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      16.9
_cell_volume                     1293.1(7)
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE STADI4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8280
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.113
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         0.042
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.4257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1118
_refine_ls_wR_factor_obs         0.0872
_reflns_number_observed          5669
_reflns_number_total             7523
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1201.cif
_cod_data_source_block           KOZ3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.4257P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0392P)^2^+0.4257P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005793