Aquabis(salicylaldoximato)zinc
Potočňák, I.; Heinemann, F. W.; Rausch, M.; Steinborn, D.; Acta Crystallographica Section C 53 (1997) 54–56; doi:10.1107/S0108270196011353

data_2005875
_publ_section_title
;
 Aquabis(salicylaldoximato)zinc
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              54
_journal_page_last               56
_journal_paper_doi               10.1107/S0108270196011353
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     '[Zn(C~7~H~6~N~1~O~2~)~2~(H~2~O)]'
_chemical_formula_iupac          '[Zn (C7 H6 N O2)2 (H2 O)]'
_chemical_formula_moiety         '[Zn(C~7~H~6~N~1~O~2~)~2~H~2~O]'
_chemical_formula_structural     '[Zn(C~7~H~6~N~1~O~2~)~2~H~2~O]'
_chemical_formula_sum            'C14 H14 N2 O5 Zn'
_chemical_formula_weight         355.64
_chemical_name_systematic        Aquabis(salicyaldoximato)zinc
_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                 120.23(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.136(9)
_cell_length_b                   6.902(2)
_cell_length_c                   16.920(6)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      10.0
_cell_volume                     3040.7(18)
_computing_cell_refinement       'Stadi-4 software'
_computing_data_collection       'Stadi-4 software'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE STADI-4 diffractometer'
_diffrn_measurement_method       \q/2\q
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2959
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type
'empirical (\y-scans, 10 reflections; North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brownish-yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      1.50(1)
_exptl_crystal_density_method    'flotation in chloroform--bromoform'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_obs   1.204
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.412
_refine_ls_restrained_S_obs      1.204
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.040
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0488P)^2^+24.4078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1746
_refine_ls_wR_factor_obs         0.1342
_reflns_number_observed          2178
_reflns_number_total             2672
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1207.cif
_cod_data_source_block           s005b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0488P)^2^+24.4078P] 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^)+(0.0488P)^2^+24.4078P] 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        3040.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005875
_cod_database_fobs_code          2005875