Tetraaquabis(<i>p</i>-nitrosalicylato) Complexes of Zinc(II) and Cobalt(II)
Tahir, M. N.; Ülkü, D.; Movsumov, E. M.; Hökelek, T.; Acta Crystallographica Section C 53 (1997) 176–179; doi:10.1107/S0108270196011572

data_2005951
_publ_section_title
;
 Tetraaquabis(<i>p</i>-nitrosalicylato) Complexes of Zinc(II) and
 Cobalt(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              176
_journal_page_last               179
_journal_paper_doi               10.1107/S0108270196011572
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Zn (C7 H4 N O5)2 (H2 O)4]'
_chemical_formula_moiety         'Zn (N O2 C6 H3 C O2 )2 , 4(H2 O )'
_chemical_formula_sum            'C14 H16 N2 O14 Zn'
_chemical_formula_weight         501.659
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 97.56(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.145(3)
_cell_length_b                   14.772(2)
_cell_length_c                   11.936(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.39
_cell_measurement_theta_min      10.55
_cell_volume                     899.3(6)
_computing_data_collection       'CAD-4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIMPEL MolEN (Fair, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2033
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        -2.37
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.48
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1456
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.00020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 4F^2^/[\s(I)^2^ + (pF^2^)^2^],
if F^2^ < cutoff x [\s(I)^2^ + (pF^2^)^2^]^1/2^ then reflection is
omitted (p = 0.04, cutoff = 2.0)
;
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          1428
_reflns_number_total             1627
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sk1035.cif
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        899.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005951