CuW(py)~2~(H~2~ O)~2~O~2~F~4~ and CuW(py)~4~O~2~F~4~
Halasyamani, Shiv; Heier, Kevin R.; Stern, Charlotte L.; Poeppelmeier, Kenneth R.; Acta Crystallographica Section C 53 (1997) 1240–1244; doi:10.1107/S0108270197005490

data_2006453
_publ_section_title
;
 CuW(py)~2~(H~2~ O)~2~O~2~F~4~ and CuW(py)~4~O~2~F~4~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1240
_journal_page_last               1244
_journal_paper_doi               10.1107/S0108270197005490
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Cu(C~5~H~5~N)~4~] ^2+^ [WO~2~F~4~] ^2-^'
_chemical_formula_sum            'C20 H20 Cu F4 N4 O2 W'
_chemical_formula_weight         671.79
_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           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.33(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.450(2)
_cell_length_b                   13.396(3)
_cell_length_c                   16.067(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      10.0
_cell_volume                     2230.8(12)
_computing_cell_refinement       'DIRDIF92 (Beurskens et al., 1992)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2167
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_count 90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.17
_exptl_absorpt_correction_T_max  0.25
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_meas      1.90(5)
_exptl_crystal_density_method    'flotation pycnometry'
_exptl_crystal_description       faceted
_exptl_crystal_F_000             1292.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.0
_refine_diff_density_min         -2.3
_refine_ls_extinction_coef       25.49971
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   4.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1730
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .038
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .050
_reflns_number_observed          1730
_reflns_number_total             2049
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bk1279.cif
_cod_data_source_block           II
_cod_depositor_comments
;
Added _atom_site_type_symbol and _atom_site_occupancy to
the atoms loop to complete the structure as from the reference

Luca Lutterotti

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_cell_volume        2230.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006453