Disodium tetrakis(hexanoato-<i>O</i>)zinc(II)
Lah, Nina; Rep, Gregor; Šegedin, Primož; Golič, Ljubo; Leban, Ivan; Acta Crystallographica Section C 56 (2000) 642–643; doi:10.1107/S0108270100002924

data_2011062
_publ_section_title
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 Disodium tetrakis(hexanoato-<i>O</i>)zinc(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              642
_journal_page_last               643
_journal_paper_doi               10.1107/S0108270100002924
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na2 [Zn (C6 H11 O2)4]'
_chemical_formula_sum            'C24 H44 Na2 O8 Zn'
_chemical_formula_weight         571.96
_chemical_name_systematic
;
Disodium tetrakis(hexanoato-O)zinc(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           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.605(7)
_cell_length_b                   7.7797(6)
_cell_length_c                   10.347(2)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.73
_cell_measurement_theta_min      8.12
_cell_volume                     3026.8(8)
_computing_cell_refinement       'PARAM (reference?)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1994)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'pure \w scan'
_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  .124
_diffrn_reflns_av_sigmaI/netI    .134
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7288
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .880
_exptl_absorpt_correction_T_max  .92
_exptl_absorpt_correction_T_min  .55
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          .71
_exptl_crystal_size_mid          .51
_exptl_crystal_size_min          .10
_refine_diff_density_max         .677
_refine_diff_density_min         -.810
_refine_ls_extinction_coef       .00101(19)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .991
_refine_ls_R_factor_all          .115
_refine_ls_R_factor_gt           .055
_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^)+(0.0547P)^2^+0.1048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                2108
_reflns_number_total             3651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1361.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^)+(0.0547P)^2^+0.1048P] 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^)+(0.0547P)^2^+0.1048P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011062
_cod_database_fobs_code          2011062