Fluoro derivatives of bis(salicylideneaminato-<i>N</i>,<i>O</i>)copper(II) and -oxovanadium(IV)
Burgess, John; Fawcett, John; Palma, Vitor; Gilani, Syeda R.; Acta Crystallographica Section C 57 (2001) 277–280; doi:10.1107/S0108270100020059

data_2011811
_publ_section_title
;
 Fluoro derivatives of
 bis(salicylideneaminato-<i>N</i>,<i>O</i>)copper(II) and
 -oxovanadium(IV)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              277
_journal_page_last               280
_journal_paper_doi               10.1107/S0108270100020059
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu(C14 H9 F3 NO2 )2 ]'
_chemical_formula_moiety         'C28 H18 Cu F6 N2 O4'
_chemical_formula_sum            'C28 H18 Cu F6 N2 O4'
_chemical_formula_weight         623.98
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 95.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7680(10)
_cell_length_b                   10.6630(10)
_cell_length_c                   8.3200(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      12.96
_cell_measurement_theta_min      5.39
_cell_volume                     1303.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'omega scans'
_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  .031
_diffrn_reflns_av_sigmaI/netI    .0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3579
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .919
_exptl_absorpt_correction_T_max  .880
_exptl_absorpt_correction_T_min  .678
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(XEMP; SHELXL97)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             630
_exptl_crystal_size_max          .59
_exptl_crystal_size_mid          .49
_exptl_crystal_size_min          .18
_refine_diff_density_max         .43
_refine_diff_density_min         -.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          .078
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .034
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0808P)^2^+0.2587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .140
_reflns_number_gt                1877
_reflns_number_total             2684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1032.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011811
_cod_database_fobs_code          2011811