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_2020055
_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
'[Cu (C25 H18 N6 O2 S2)] (C F3 S O3) , 0.6C H2 Cl2'
_chemical_formula_sum            'C26.6 H19.2 Cl1.2 Cu F3 N6 O5 S3'
_chemical_formula_weight         762.14
_chemical_name_systematic
;<i>catena</i>-Poly[[copper(I)-\m-1,3-bis{[5-(quinolin-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propane] methanesulfonate dichloromethane
0.6-solvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.477(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4083(9)
_cell_length_b                   17.639(2)
_cell_length_c                   21.6604(13)
_cell_measurement_reflns_used    5497
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.3690
_cell_measurement_theta_min      3.6750
_cell_volume                     6250.0(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19669
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  15
_diffrn_standards_number         21163
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3082
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0785P)^2^+19.9680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                4855
_reflns_number_total             6389
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3091sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6250.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26.6 H19.2 Cl1.2 Cu1 F3 N6 O5 S3'
_cod_database_code               2020055
_cod_database_fobs_code          2020055