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_7044998
_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_moiety         'O60 Sb2 W18, 3(C36 H24 N6 Ni), 7(H2 O)'
_chemical_formula_sum            'C108 H86 N18 Ni3 O67 Sb2 W18'
_chemical_formula_weight         6436.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-15 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8933(12)
_cell_length_b                   33.825(3)
_cell_length_c                   30.729(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.24
_cell_volume                     14437(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            66852
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    15.117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11656
_platon_squeeze_details
;
;
_refine_diff_density_max         4.586
_refine_diff_density_min         -9.771
_refine_diff_density_rms         0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1936
_refine_ls_number_reflns         27860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0679
_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^)+(0.0979P)^2^+843.4174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                19889
_reflns_number_total             27860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03708b2.cif
_cod_data_source_block           a3
_cod_depositor_comments
'Adding full bibliography for 7044998--7044999.cif.'
_cod_original_cell_volume        14436(2)
_cod_database_code               7044998
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Free rotating group:
 O5W(H5WA,H5WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O2W(H2WA,H2WB), O6W(H6WA,
 H6WB), O1W(H1WA,H1WB), O7W(H7WA,H7WB)
3.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C45(H45), C46(H46),
 C48(H48), C49(H49), C50(H50), C51(H51), C54(H54), C55(H55), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C67(H67), C68(H68), C70(H70),
 C71(H71), C72(H72), C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11),
  C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31), C34(H34),
  C35(H35), C36(H36), C73(H73), C74(H74), C75(H75), C78(H78), C79(H79),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C90(H90), C91(H91),
  C94(H94), C95(H95), C96(H96), C97(H97), C98(H98), C99(H99), C102(H102),
 C103(H103), C106(H106), C107(H107), C108(H108)
;
_olex2_submission_special_instructions 'No special instructions were received'