Synthesis and Crystal Structures of Dinuclear Dioxidovanadium(V) and Tetranuclear Oxidovanadium(IV) Complexes with 2,6-Bis(hydroxymethyl)-4-methylphenol
MIKURIYA, Masahiro; FUKUTANI, Masami; YOSHIOKA, Daisuke; X-ray Structure Analysis Online 31 (2015) 33–; doi:10.2116/xraystruct.31.33

data_1551623
_publ_section_title
;
 Synthesis and Crystal Structures of Dinuclear Dioxidovanadium(V) and
 Tetranuclear Oxidovanadium(IV) Complexes with
 2,6-Bis(hydroxymethyl)-4-methylphenol
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              33
_journal_paper_doi               10.2116/xraystruct.31.33
_journal_volume                  31
_journal_year                    2015
_chemical_formula_sum            'C32 H58 N2 O20 S2 V4'
_chemical_formula_weight         1058.68
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                104.28(3)
_cell_angle_beta                 112.76(2)
_cell_angle_gamma                108.23(2)
_cell_formula_units_Z            1
_cell_length_a                   10.731(14)
_cell_length_b                   11.373(15)
_cell_length_c                   11.558(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1121(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXL'
_computing_publication_material  'Bruker SHELXL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6826
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.7922
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      1.554
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_exptl_crystal_description       plate
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                3606
_reflns_number_total             4912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            31_33_2.txt
_cod_data_source_block           vmf2991
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/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 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551623