Syntheses, structures and characterizations of three novel vanadium selenites with organically bonded copper/nickel complex
Qian, Cheng; Kong, Fang; Mao, Jiang-Gao; Journal of Solid State Chemistry 238 (2016) 1–8; doi:10.1016/j.jssc.2016.02.044

data_1561468
_publ_section_title
;
 Syntheses, structures and characterizations of three novel vanadium
 selenites with organically bonded copper/nickel complex
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1016/j.jssc.2016.02.044
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'C10 H9 Cu N2 O10.5 Se2 V2'
_chemical_formula_weight         648.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                62.134(5)
_cell_angle_beta                 69.284(5)
_cell_angle_gamma                89.034(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0239(4)
_cell_length_b                   10.6596(5)
_cell_length_c                   11.0608(6)
_cell_measurement_reflns_used    6130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4214
_cell_measurement_theta_min      2.4480
_cell_volume                     865.47(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13994
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    6.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61819
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                3484
_reflns_number_total             3968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-238-1.cif
_cod_data_source_block           CuV2Se2O10(2,2-bipy)0.5H2O
_cod_original_cell_volume        865.47(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C10 H9 Cu N2 O10.50 Se2 V2'
_cod_database_code               1561468