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_1561469
_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            'C20 H16 Cu2 N4 O18 Se2 V5'
_chemical_formula_weight         1140.07
_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                76.463(4)
_cell_angle_beta                 73.915(4)
_cell_angle_gamma                84.660(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8790(5)
_cell_length_b                   10.4128(6)
_cell_length_c                   16.2641(8)
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.0987
_cell_measurement_theta_min      4.3658
_cell_volume                     1562.19(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10018
_diffrn_reflns_theta_full        67.21
_diffrn_reflns_theta_max         67.21
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    16.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55332
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            loden
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0276P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                4363
_reflns_number_total             5611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-238-1.cif
_cod_data_source_block           Cu2V5Se2O18(2,2-bipy)2
_cod_original_cell_volume        1562.19(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561469