Bis(μ-{<i>N</i>-[(methylthio)phenylmethylene]methanamine <i>N</i>-oxide}-<i>O</i>:<i>O</i>)bis[bis(1,1,1,5,5,5,-hexafluoropentane-2,4-dionato-<i>O</i>, 4-dionato-<i>O</i>,<i>O</i>')nickel(II)]
Dickman, Michael H.; Ward, Jeffrey P.; Villamena, Frederick A.; Crist, DeLanson R.; Acta Crystallographica Section C 54 (1998) 929–930; doi:10.1107/S0108270198000730

data_2007431
_publ_section_title
;Bis(\m-{<i>N</i>-[(methylthio)phenylmethylene]methanamine
 <i>N</i>-oxide}-<i>O</i>:<i>O</i>)bis[bis(1,1,1,5,5,5,-hexafluoropentane-2,4-dionato-<i>O</i>,
 4-dionato-<i>O</i>,<i>O</i>')nickel(II)]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              929
_journal_page_last               930
_journal_paper_doi               10.1107/S0108270198000730
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Ni2 (C5 H1 F6 O2)4 (C9 H11 N1 O1 S1)2]'
_chemical_formula_sum            'C38 H26 F24 N2 Ni2 O10 S2'
_chemical_formula_weight         1308.14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1046(5)
_cell_length_b                   15.0729(8)
_cell_length_c                   14.2998(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.98
_cell_volume                     2355.6(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1993)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\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  0.026
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18423
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   'empirical (Blessing, 1995)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .16
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.390
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0344P)^2^+1.4P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.076
_refine_ls_wR_factor_obs         .071
_reflns_number_observed          4700
_reflns_number_total             5547
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1094.cif
_cod_data_source_block           fr1094
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0344P)^2^+1.4P] 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^)+(0.0344P)^2^+1.4P] where P = (Fo^2^+2Fc^2^)/3'.

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

2017-05-31
Fixed formula to be consistent with Z value
                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H13 F12 N Ni O5 S'
_cod_database_code               2007431