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_7028317
_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            'C30 H42 Cu2 N16 O15 V4'
_chemical_formula_weight         1197.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.3580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2988(12)
_cell_length_b                   11.2133(10)
_cell_length_c                   15.1344(14)
_cell_measurement_reflns_used    5914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.856
_cell_measurement_theta_min      2.204
_cell_volume                     2232.9(4)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0249
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16040
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.8111
_exptl_absorpt_correction_T_min  0.7718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+2.6962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                3626
_reflns_number_total             4269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52195h.txt
_cod_data_source_block           hwt-8
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7028317