Three Ag^I^, Cu^I^ and Cd^II^ coordination polymers based on the new asymmetrical ligand 2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole: syntheses, characterization and emission properties
Jin, Guo-Xia; You, Tian-Chao; Ma, Jian-Ping; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619015663

data_2021843
_publ_section_title
;
 Three Ag^I^, Cu^I^ and Cd^II^ coordination polymers based on the new
 asymmetrical ligand
 2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole:
 syntheses, characterization and emission properties
;
_journal_coeditor_code           YP3198
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619015663
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Cd (C17 H13 N5 O1)2 (N O3)2], 2C H4 O, 0.65H2 O'
_chemical_formula_moiety         'C34 H26 Cd N12 O8, 2(C H4 O), 0.65(H2 O)'
_chemical_formula_sum            'C36 H35.3 Cd N12 O10.65'
_chemical_formula_weight         918.86
_chemical_name_systematic
'<i>catena</i>-Poly[[[dinitratocopper(II)]-bis(\m-2-{4-[(1<i>H</i>-imidazol-1-yl)methyl]phenyl}-5-(pyridin-4-yl)-1,3,4-oxadiazole)]--methanol--water (1/1/0.65)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                108.975(3)
_cell_angle_beta                 99.904(3)
_cell_angle_gamma                104.901(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4532(3)
_cell_length_b                   14.9309(5)
_cell_length_c                   15.8386(6)
_cell_measurement_reflns_used    7421
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.8130
_cell_measurement_theta_min      5.8020
_cell_volume                     1961.42(14)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.6280
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13771
_diffrn_reflns_theta_full        70.97
_diffrn_reflns_theta_max         70.99
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             937
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0389P)^2^+5.7114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                6838
_reflns_number_total             7388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3198sup1.cif
_cod_data_source_block           3
_cod_original_cell_volume        1961.43(12)
_cod_original_formula_sum        'C36 H35.3 Cd1 N12 O10.65'
_cod_database_code               2021843