An enantioenriched vanadium phosphonate generated via asymmetric chiral amplification of crystallization from achiral sources showing a single-crystal-to-single-crystal dehydration process
Xiao-Jing Yang; Song-Song Bao; Tao Zheng; Li-Min Zheng; Chem.Commun. 48 (2012) 6565–; doi:10.1039/c2cc32214e

data_7107941
_publ_section_title
;
 An enantioenriched vanadium phosphonate generated via asymmetric chiral
 amplification of crystallization from achiral sources showing a
 single-crystal-to-single-crystal dehydration process
;
_journal_name_full               Chem.Commun.
_journal_page_first              6565
_journal_paper_doi               10.1039/c2cc32214e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C14 H16 O17 P2 V3'
_chemical_formula_weight         671.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.109(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.478(4)
_cell_length_b                   9.033(2)
_cell_length_c                   9.404(2)
_cell_measurement_reflns_used    756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.07
_cell_measurement_theta_min      2.66
_cell_volume                     1222.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6647
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2137
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0949P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                1394
_reflns_number_total             2137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32214e.txt
_cod_data_source_block           mo_20111010c_0m
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7107941