Two novel Dawson-like tungstoantimonates with difunctional photocatalytic and magnetic properties.
Shi, Lin; Gao, Xiao-Mei; Liu, Ting-Yu; Huang, Xiao-Hui; Gong, Zhi-Hui; Chen, Yi-Ping; Sun, Yan-Qiong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1347–1354; doi:10.1039/c7dt03708b

data_7044999
_publ_section_title
;
 Two novel Dawson-like tungstoantimonates with difunctional photocatalytic
 and magnetic properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1347
_journal_page_last               1354
_journal_paper_doi               10.1039/c7dt03708b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C60 H48 Cu5 N10 O69 Sb W18'
_chemical_formula_weight         5761.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_update_record
;
2016-06-15 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.50(3)
_cell_angle_beta                 96.85(3)
_cell_angle_gamma                92.83(3)
_cell_formula_units_Z            1
_cell_length_a                   12.800(3)
_cell_length_b                   13.810(3)
_cell_length_c                   15.700(3)
_cell_measurement_reflns_used    21674
_cell_measurement_temperature    173(2)
_cell_volume                     2725.9(11)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Rigaku weissenberg IP'
_diffrn_measurement_method       'scintillation counter'
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19417
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    20.194
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2558
_refine_diff_density_max         7.809
_refine_diff_density_min         -6.484
_refine_diff_density_rms         0.857
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10225
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1806P)^2^+118.9448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.2867
_reflns_number_gt                9379
_reflns_number_total             10225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03708b2.cif
_cod_data_source_block           cf82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044998--7044999.cif.
;
_cod_original_cell_volume        2725.9(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7044999