Hexakis(<i>N</i>,<i>N</i>-dimethylformamide)nickel(II) Diperchlorate
McKee, V.; Metcalfe, T.; Wikaira, J.; Acta Crystallographica Section C 52 (1996) 1139–1141; doi:10.1107/S010827019501523X

data_2004892
_publ_section_title
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 Hexakis(<i>N</i>,<i>N</i>-dimethylformamide)nickel(II) Diperchlorate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1139
_journal_page_last               1141
_journal_paper_doi               10.1107/S010827019501523X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ni (C3 H7 N O)6](Cl O4)2'
_chemical_formula_moiety         'C18 H42 N6 Ni O6, 2(Cl O4)'
_chemical_formula_sum            'C18 H42 Cl2 N6 Ni O14'
_chemical_formula_weight         696.19
_chemical_name_systematic
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Hexakis(N,N-dimethylformamide)-nickel(II) Diperchlorate
;
_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                 92.28
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8190(10)
_cell_length_b                   10.7650(10)
_cell_length_c                   20.673(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      4
_cell_volume                     3295.3(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      158(2)
_diffrn_measurement_device       'Siemens P4 four-circle diffractometer'
_diffrn_measurement_method       '1.2\% \w-scans'
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6740
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_type
'empirical, \y scans (SHELXTL/PC; Sheldrick, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.506
_refine_ls_extinction_coef       0.0033(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_obs          0.0407
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0382P)^2^+4.5888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1109
_refine_ls_wR_factor_obs         0.0931
_reflns_number_observed          4526
_reflns_number_total             5803
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1163.cif
_cod_data_source_block           niamine
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0382P)^2^+4.5888P] 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^)+(0.0382P)^2^+4.5888P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004892