A novel two-dimensional layered Cu^2+^ complex based on Dawson-like [H~3~BiW~18~O~60~]^6{-^}: synthesis, structure and magnetic properties
He, Shuai; Xin, Ying; Li, Jiansheng; Zhu, Zaiming; Zhao, Peng; You, Wansheng; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961800935X

data_2021252
_publ_section_title
;
 A novel two-dimensional layered Cu^2+^ complex based on Dawson-like
 [H~3~BiW~18~O~60~]^6{-^}: synthesis, structure and magnetic properties
;
_journal_coeditor_code           JR3009
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961800935X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
;
(C2 H9 N2)2 [{Cu (C10 H8 N2) (C2 H8 N2)}2 (H3 Bi W18 O60)], 5.5H2 O1
;
_chemical_formula_sum            'C28 H64 Bi Cu2 N12 O65.5 W18'
_chemical_formula_weight         5262.27
_chemical_name_systematic
;
(enH)~2~[{Cu(2,2'-bipy)(en)}~2~(\m~4~-H~3~BiW~18~O~60~)], 5.5H~2~O
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.6640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0955(10)
_cell_length_b                   12.9013(8)
_cell_length_c                   19.2456(12)
_cell_measurement_reflns_used    14338
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.6523
_cell_measurement_theta_min      0.994208
_cell_volume                     3913.9(4)
_computing_cell_refinement
;
SMART (Bruker, 2005)
;
_computing_data_collection
;
SMART (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19789
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.844
_exptl_absorpt_coefficient_mu    29.213
_exptl_absorpt_correction_T_max  0.323
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    4.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4626
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.340
_refine_diff_density_min         -1.766
_refine_ls_extinction_coef       0.000057(6)
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6892
_refine_ls_number_restraints     370
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                5288
_reflns_number_total             6892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jr3009sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C28 H64 Bi Cu2 N12 O65.50 W18'
_cod_database_code               2021252
_shelx_estimated_absorpt_t_min   0.068
_shelx_estimated_absorpt_t_max   0.388
_shelx_hkl_checksum              2505
_shelx_res_checksum              18835