(μ-2,6-Bis{[(2-hydroxyphenyl)(2-pyridylmethyl)amino]methyl}-4-methylphenolato)bis[diaquanickel(II)] acetate dimethylformamide 0.75-hydrate
de Brito, Marcos A.; Bortoluzzi, Adailton J.; Greatti, Alessandra; Ceccato, Augusto S.; Joussef, Antônio C.; Drechsel, Sueli M.; Acta Crystallographica Section C 56 (2000) 1188–1190; doi:10.1107/S0108270100009379

data_2011388
_publ_section_title
;(\m-2,6-Bis{[(2-hydroxyphenyl)(2-pyridylmethyl)amino]methyl}-4-methylphenolato)bis[diaquanickel(II)]
 acetate dimethylformamide 0.75-hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1188
_journal_page_last               1190
_journal_paper_doi               10.1107/S0108270100009379
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ni2 (C33 H29 N4 O4) H2 O1)4], C2 H3 O2, C3 H7 N O, 0.75 H2 O'
_chemical_formula_moiety
'C33 H37 N4 Ni2 O7, C2 H3 O2, C3 H7 N O, 0.75 H2 O'
_chemical_formula_sum            'C38 H48.5 N5 Ni2 O10.75'
_chemical_formula_weight         864.74
_chemical_name_systematic
;(\m-2,6-Bis{[(2-hydroxyphenyl)(2-pyridylmethyl)amino]methyl}-4-methylphenolato)-
bis[diaquanickel(II)]
 acetate dimetylformamide 0.75-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.46(3)
_cell_angle_beta                 85.71(3)
_cell_angle_gamma                79.46(3)
_cell_formula_units_Z            2
_cell_length_a                   12.170(2)
_cell_length_b                   12.934(3)
_cell_length_c                   14.112(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.29
_cell_measurement_theta_min      9.87
_cell_volume                     2002.1(9)
_computing_cell_refinement       'SET4 in CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai et al., 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_av_sigmaI/netI    .0420
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7501
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  .740
_exptl_absorpt_correction_T_min  .699
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(PLATON; Spek, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             907
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .30
_refine_diff_density_max         .75
_refine_diff_density_min         -.47
_refine_ls_extinction_coef       .0034(6)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          .070
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0550P)^2^+1.4276P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .107
_reflns_number_gt                5348
_reflns_number_total             7184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1519.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0550P)^2^+1.4276P] 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^)+(0.0550P)^2^+1.4276P] 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        2001.9(7)
_cod_original_formula_sum        'C38 H48.50 N5 Ni2 O10.75'
_cod_database_code               2011388
_cod_database_fobs_code          2011388