Assembly of [V15Sb6O42(H2O)]6− cluster shells into higher dimensional aggregates via weak Sb⋯N/Sb⋯O intercluster interactions and a new polyoxovanadate with a discrete [V16Sb4O42(H2O)]8− cluster shell
Antonova, Elena; Näther, Christian; Bensch, Wolfgang; CrystEngComm 14 (2012) 6853–; doi:10.1039/c2ce25896j

data_7238516
_publ_section_title
;
 Assembly of [V15Sb6O42(H2O)]6&#x2212; cluster shells into higher
 dimensional aggregates via weak Sb&#x22EF;N/Sb&#x22EF;O intercluster
 interactions and a new polyoxovanadate with a discrete
 [V16Sb4O42(H2O)]8&#x2212; cluster shell
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6853
_journal_paper_doi               10.1039/c2ce25896j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'O42 Sb4 V16, 2(C12 H38 Co N8), 7(O)'
_chemical_formula_sum            'C24 H90 Co2 N16 O49 Sb4 V16'
_chemical_formula_weight         2807.02
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 128.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.601(6)
_cell_length_b                   13.901(3)
_cell_length_c                   23.093(5)
_cell_measurement_reflns_used    43534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.5
_cell_measurement_theta_min      2.7
_cell_volume                     7730(4)
_computing_cell_refinement       'STOE-IPDS Program Package'
_computing_data_collection       'STOE-IPDS Program Package'
_computing_data_reduction        'STOE-IPDS Program Package'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       '\f 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42633
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.722
_exptl_absorpt_correction_T_max  0.6187
_exptl_absorpt_correction_T_min  0.4647
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE & CIE, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'brown chunks'
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0306P)^2^+13.2832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                7181
_reflns_number_total             8211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25896j.txt
_cod_data_source_block           ea1417
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7731(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7238516