Syntheses, structures and properties of two 2-D layered hybrid organic-inorganic materials based on different V4O12 building units.
Hou, Wentao; Guo, Jiuyu; Xu, Xiao; Wang, Zuoxiang; Zhang, Deng; Wan, Hongxiang; Song, You; Zhu, Dunru; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 43 (2014) 865–871; doi:10.1039/c3dt52195h

data_7028316
_publ_section_title
;
 Syntheses, structures and properties of two 2-D layered hybrid
 organic-inorganic materials based on different V4O12 building units.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              865
_journal_page_last               871
_journal_paper_doi               10.1039/c3dt52195h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C16 H14 N6 O12 V4 Zn2'
_chemical_formula_weight         816.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                92.394(7)
_cell_angle_beta                 105.807(7)
_cell_angle_gamma                112.067(7)
_cell_formula_units_Z            2
_cell_length_a                   8.466(5)
_cell_length_b                   10.357(6)
_cell_length_c                   15.391(8)
_cell_measurement_reflns_used    1542
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.325
_cell_measurement_theta_min      2.712
_cell_volume                     1187.5(12)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w 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  0.0427
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8794
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_T_max  0.6737
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4323
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                1792
_reflns_number_total             4323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52195h.txt
_cod_data_source_block           hwt-7
_cod_original_cell_volume        1187.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028316