Diaqua{6,6'-dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne-<i>N</i>)]diphenolato-<i>O</i>,<i>O</i>'}nickel(II)
Gomes, Ligia; Sousa, Carla; Freire, Cristina; de Castro, Baltazar; Acta Crystallographica Section C 56 (2000) 1201–1203; doi:10.1107/S010827010001009X

data_2011408
_publ_section_title
Diaqua{6,6'-dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne-<i>N</i>)]diphenolato-<i>O</i>,<i>O</i>'}nickel(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1201
_journal_page_last               1203
_journal_paper_doi               10.1107/S010827010001009X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ni (C19 H20 N2 O4) (H2 O)2]'
_chemical_formula_moiety         'C19 H24 N2 Ni O6'
_chemical_formula_structural     'Ni (C19 H20 N2 O4)(H2 O)2'
_chemical_formula_sum            'C19 H24 N2 Ni O6'
_chemical_formula_weight         435.12
_chemical_name_common            Ni(t-salpd)
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4077(11)
_cell_length_b                   22.064(3)
_cell_length_c                   11.585(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      4.8
_cell_volume                     1893.5(5)
_computing_cell_refinement       'Stoe IPDS CELL (Stoe & Cie, 1996)'
_computing_data_collection       'Stoe IPDS EXPOSE (Stoe & Cie, 1996)'
_computing_data_reduction        'Stoe IPDS INTEGRATE (Stoe & Cie, 1996)'
_computing_molecular_graphics
'ORTEPIII for Windows (Johnson & Burnett, 1998)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Image Plate Detector System'
_diffrn_measurement_method       Area-detector
_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  .096
_diffrn_reflns_av_sigmaI/netI    .0503
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9095
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  .930
_exptl_absorpt_correction_T_min  .458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Stoe IPDS FACEIT; Stoe & Cie, 1996)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .864
_refine_diff_density_min         -.620
_refine_ls_extinction_coef       SHELXL93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.05
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_restrained_S_obs      1.10
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          -.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0533P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .105
_refine_ls_wR_factor_ref         .093
_reflns_number_gt                1583
_reflns_number_total             1898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1141.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0533P)^2^] 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^)+(0.0533P)^2^]
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               2011408
_cod_database_fobs_code          2011408