(1,4-Dioxane-<i>O</i>){3,3',5,5'-tetrachloro-2,2'-[4-methyl-4-azaheptane-1,7-diylbis(nitrilomethylidyne-<i>N</i>)]diphenolato-<i>O</i>,<i>O</i>'}nickel(II), [Ni(3,5-Cl~4~salMetrien)]
Gomes, Ligia; Pinho, Dora; Freire, Cristina; de Castro, Baltazar; Acta Crystallographica Section C 55 (1999) 1425–1427; doi:10.1107/S0108270199004588

data_2008935
_publ_section_title
;(1,4-Dioxane-<i>O</i>){3,3',5,5'-tetrachloro-2,2'-[4-methyl-4-azaheptane-1,7-diylbis(nitrilomethylidyne-<i>N</i>)]diphenolato-<i>O</i>,<i>O</i>'}nickel(II),
 [Ni(3,5-Cl~4~salMetrien)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1425
_journal_page_last               1427
_journal_paper_doi               10.1107/S0108270199004588
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C21 H21 Cl4 N3 O2) (C4 H8 O2)]'
_chemical_formula_moiety         'C25 H29 Cl4 N3 Ni O4'
_chemical_formula_structural     '[Ni (C21 H21 Cl4 N3 O2) (C4 H8 O2)]'
_chemical_formula_sum            'C25 H29 Cl4 N3 Ni O4'
_chemical_formula_weight         636.01
_chemical_name_common            '[Ni(3,5-Cl4salMetrien)]'
_chemical_name_systematic
;
(1,4-dioxan-O)
[3,3'-methyliminobis(1,3-propanediylnitrilomethylidyne)di-3'',5''-dichloroph
enolate-N,N',N'',O] nickel(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 123.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.308(3)
_cell_length_b                   11.306(3)
_cell_length_c                   20.622(3)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      4.8
_cell_volume                     5504(2)
_computing_cell_refinement       'CELL (Stoe, 1997b)'
_computing_data_collection       'IPDS (Stoe, 1997a)'
_computing_data_reduction        'INTEGRATE (Stoe, 1997c)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Stoe Image Plate Detector System (IPDS)'
_diffrn_measurement_method       Area-detector
_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  0.054
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28622
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         4.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.482
_refine_ls_extinction_coef       0.00054(15)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.310
_refine_ls_goodness_of_fit_ref   1.346
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.339
_refine_ls_restrained_S_obs      1.346
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0220P)^2^+7.2932P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.108
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                4420
_reflns_number_total             6208
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1403.cif
_cod_data_source_block           NA1403
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0220P)^2^+7.2932P] 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^)+(0.0220P)^2^+7.2932P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5503.7(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008935