p-Hydroquinone???metal compounds: synthesis and crystal structure of two novel VV???p-hydroquinonate and VIV???p-semiquinonate speciesElectronic supplementary information (ESI) available: Fig. S1: four highest singly occupied molecular orbits (SOMOs) of 1. See http://www.rsc.org/suppdata/cc/b2/b207330g/
Drouza, Chryssoula; Tolis, Vagelis; Gramlich, Volker; Raptopoulou, Cathrine; Terzis, Aris; Sigalas, Michael P.; Kabanos, Themistoklis A.; Keramidas, Anastasios D.; Chemical Communications  (2002) 2786–; doi:10.1039/b207330g

data_7114437
_publ_section_title
;
 p-Hydroquinone???metal compounds: synthesis and crystal structure of two
 novel VV???p-hydroquinonate and VIV???p-semiquinonate speciesElectronic
 supplementary information (ESI) available: Fig. S1: four highest singly
 occupied molecular orbits (SOMOs) of 1. See
 http://www.rsc.org/suppdata/cc/b2/b207330g/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2786
_journal_paper_doi               10.1039/b207330g
_journal_year                    2002
_chemical_formula_sum            'C32 H68 N4 Na8 O50 S V4'
_chemical_formula_weight         1728.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.307(9)
_cell_length_b                   23.307(9)
_cell_length_c                   12.233(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      6.4
_cell_volume                     6645(5)
_computing_cell_refinement       'Program LEAST (UCLA Cryst.package)'
_computing_data_collection       'Program COLLECT (UCLA Cryst.package)'
_computing_data_reduction        'Program REDUCE (UCLA Cryst.package)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta scans'
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3748
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -3.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      1.71
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_obs          0.0605
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+23.4199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1792
_refine_ls_wR_factor_obs         0.1533
_reflns_number_observed          2193
_reflns_number_total             2924
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b207330g.txt
_cod_data_source_block           vopol
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+23.4199P] 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^)+(0.0707P)^2^+23.4199P] 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        6645(1)
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               7114437