A 3D cadmium−vanadium bimetallic framework with luminescence properties
Li, Ning; Zhao, Jian-Guo; Xu, Li; Zhang, Zhong; Huang, Liping; Liu, Yiwei; Lu, Ying; Liu, Shuxia; New J. Chem. 41 (2017) 6781–6784; doi:10.1039/C7NJ01258F

data_7056279
_publ_section_title
;
 A 3D cadmium&#x2212;vanadium bimetallic framework with luminescence
 properties
;
_journal_issue                   14
_journal_name_full               'New J. Chem.'
_journal_page_first              6781
_journal_page_last               6784
_journal_paper_doi               10.1039/C7NJ01258F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         '0.5(C4 H16 Cd4 N4 O14 V4)'
_chemical_formula_sum            'C2 H8 Cd2 N2 O7 V2'
_chemical_formula_weight         498.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2017-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-04-13 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   14.598(5)
_cell_length_b                   5.208(5)
_cell_length_c                   6.304(5)
_cell_measurement_reflns_used    2676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.202
_cell_measurement_theta_min      2.791
_cell_volume                     479.3(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2230
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.984
_diffrn_reflns_theta_max         24.984
_diffrn_reflns_theta_min         3.520
_exptl_absorpt_coefficient_mu    6.282
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.456
_exptl_crystal_description       bar
_exptl_crystal_F_000             464
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0169(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         464
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.5240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                464
_reflns_number_total             464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01258f2.cif
_cod_data_source_block           y
_cod_database_code               7056279
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
;
_shelx_res_checksum              86528
_olex2_submission_special_instructions 'No special instructions were received'