Crystal structure of bis[μ-2-(diisopropylphosphoryl)propan-2-olato-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^]bis[chloridooxidovanadium(IV)]
Glatz, Mathias; Stöger, Berthold; Weil, Matthias; Kirchner, Karl; Acta Crystallographica Section E 72 (2016) 785–788; doi:10.1107/S2056989016007362

data_2241679
_publ_section_title
;
 Crystal structure of
 bis[\m-2-(diisopropylphosphoryl)propan-2-olato-\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^]bis[chloridooxidovanadium(IV)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              785
_journal_page_last               788
_journal_paper_doi               10.1107/S2056989016007362
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[V2 (C9 H20 O2 P1)2 Cl2 O2]'
_chemical_formula_moiety         'C18 H40 Cl2 O6 P2 V2'
_chemical_formula_sum            'C18 H40 Cl2 O6 P2 V2'
_chemical_formula_weight         587.2
_chemical_name_systematic
Bis[\m-2-(diisopropylphosphoryl)propan-2-olato-\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^]bis[chloridooxidovanadium(IV)]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.148(7)
_cell_angle_beta                 96.778(6)
_cell_angle_gamma                98.132(6)
_cell_formula_units_Z            1
_cell_length_a                   8.0592(17)
_cell_length_b                   8.611(2)
_cell_length_c                   10.170(2)
_cell_measurement_reflns_used    4741
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.5
_cell_volume                     668.9(2)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2015)
;
_computing_data_collection
;
APEX2 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13875
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            'translucent pale violet'
_exptl_crystal_density_diffrn    1.4579
_exptl_crystal_description       plate
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    80
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0087
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0444
_reflns_number_gt                2231
_reflns_number_total             3233
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb7583sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        668.9(3)
_cod_database_code               2241679
_cod_database_fobs_code 2241679