Non-oxo vanadium(IV) alkoxide chemistry: solid state structures, aggregation equilibria and thermochromic behaviour in solution.
Westrup, Kátia C M; Gregório, Thaiane; Stinghen, Danilo; Reis, Dayane M.; Hitchcock, Peter B.; Ribeiro, Ronny R.; Barison, Andersson; Back, Davi F.; de Sá, Eduardo L; Nunes, Giovana G.; Soares, Jaísa F; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3198–3210; doi:10.1039/c0dt01547d

data_7015369
_publ_section_title
;
 Non-oxo vanadium(IV) alkoxide chemistry: solid state structures,
 aggregation equilibria and thermochromic behaviour in solution.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3198
_journal_page_last               3210
_journal_paper_doi               10.1039/c0dt01547d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C48 H88 O8 V2'
_chemical_formula_sum            'C48 H88 O8 V2'
_chemical_formula_weight         895.06
_chemical_melting_point          ?
_chemical_name_common            'vanadium complex'
_chemical_name_systematic
;
vanadium complex
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-12-01T11:41:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.655(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6317(9)
_cell_length_b                   17.4642(9)
_cell_length_c                   21.9583(14)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    139(2)
_cell_measurement_theta_max      28.047
_cell_measurement_theta_min      2.3325
_cell_volume                     4838.9(5)
_computing_cell_refinement       'BRUKER SANT'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'BRUKER SOFTWARE'
_computing_molecular_graphics    'ORTP-3 (Farrugia, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      139(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'X8 APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41510
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9451
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            green-yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Losange
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.344
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+8.0505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                5357
_reflns_number_total             5859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01547d.txt
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7015369