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_7114438
_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            'C16 H36 N2 Na4 O25 V2'
_chemical_formula_weight         850.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                97.69(2)
_cell_angle_beta                 101.01(4)
_cell_angle_gamma                99.78(4)
_cell_formula_units_Z            2
_cell_length_a                   9.664(6)
_cell_length_b                   12.009(4)
_cell_length_c                   14.629(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1617.9(13)
_computing_cell_refinement       'SIEMENS SHELXTL Plus'
_computing_data_collection       'SIEMENS SHELXTL Plus'
_computing_data_reduction        'SIEMENS SHELXTL Plus'
_computing_molecular_graphics    SHELXLTL-Plus
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SYNTEX P21 4-circle diffractometer'
_diffrn_measurement_method       ' \w 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    0.0330
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3283
_diffrn_reflns_theta_max         20.04
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         3039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_obs          0.0566
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+1.5267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1788
_refine_ls_wR_factor_obs         0.1724
_reflns_number_observed          2392
_reflns_number_total             3039
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b207330g.txt
_cod_data_source_block           vbiq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1362P)^2^+1.5267P] 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^)+(0.1362P)^2^+1.5267P] 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        1617.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114438