Syntheses and structures of one Cu^I^-containing coordination polymer and two macrocyclic supramolecular complexes based on flexible 1,3,4-oxadiazole-containing ligands
Wu, Xiang-Wen; Wu, Wan-Fu; Yin, Shi; Ma, Jian-Ping; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615012929

data_2020056
_publ_section_title
;
 Syntheses and structures of one Cu^I^-containing coordination polymer and
 two macrocyclic supramolecular complexes based on flexible
 1,3,4-oxadiazole-containing ligands
;
_journal_coeditor_code           WQ3091
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615012929
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu2 (C26 H20 N6 O2 S2)2] (B F4)2 , 1.5C H2 Cl2 , C H4 O'
_chemical_formula_moiety
'C52 H40 B2 Cu2 F8 N12 O4 S4, 1.5C H2 Cl2, C H4 O'
_chemical_formula_sum            'C54.5 H47 B2 Cl3 Cu2 F8 N12 O5 S4'
_chemical_formula_weight         1485.33
_chemical_name_systematic
'Bis(\m-1,4-bis{[5-(quinolin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}butane)dicopper(I) bis(tetrafluoridoborate)--dichloromethane--methanol (1/1.5/1)'
_space_group_IT_number           2
_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           SHELXL97
_cell_angle_alpha                68.550(8)
_cell_angle_beta                 81.603(6)
_cell_angle_gamma                76.089(6)
_cell_formula_units_Z            1
_cell_length_a                   11.1554(8)
_cell_length_b                   11.5090(9)
_cell_length_c                   13.6722(11)
_cell_measurement_reflns_used    3813
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      26.5380
_cell_measurement_theta_min      3.6110
_cell_volume                     1582.6(2)
_computing_cell_refinement
;
(CrysAlis PRO; Agilent, 2013)
;
_computing_data_collection
;
(CrysAlis PRO; Agilent, 2013)
;
_computing_data_reduction
;
(CrysAlis PRO; Agilent, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12689
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  5.7400
_diffrn_standards_number         13723
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             753
_exptl_crystal_size_max          0.2100
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0997P)^2^+1.9848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                4665
_reflns_number_total             6460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3091sup1.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C54.50 H47 B2 Cl3 Cu2 F8 N12 O5 S4'
_cod_database_code               2020056
_cod_database_fobs_code          2020056