Four 2D "Fully Reduced" Polyoxovanadates: Vanadium Oxide Clusters Encapsulating Different Guest Molecules.
Wan, Hongxiang; Wang, Congling; Zhang, Yu; Miao, Hao; Zhou, Shuai; Xu, Yan; Inorganic chemistry 53 (2014) 10498–10505; doi:10.1021/ic501573p

data_4341115
_publ_section_title
;
 Four 2D &quot;Fully Reduced&quot; Polyoxovanadates: Vanadium Oxide
 Clusters Encapsulating Different Guest Molecules.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10498
_journal_page_last               10505
_journal_paper_doi               10.1021/ic501573p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C35 H137 Cd4 N22 O72 P6 V21'
_chemical_formula_weight         3723.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.958(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.174(3)
_cell_length_b                   32.471(6)
_cell_length_c                   26.337(5)
_cell_measurement_reflns_used    12048
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.25
_cell_volume                     13663(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48015
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.7550
_exptl_absorpt_correction_T_min  0.7272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7368
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.329
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12048
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1209P)^2^+34.1263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1933
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                9036
_reflns_number_total             12048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501573p_si_002.cif
_cod_data_source_block           wcl-30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341112--4341115.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4341115