Self-assembly of new M( <scp>ii</scp> ) coordination polymers based on asymmetric 1,3,4-oxadiazole-containing ligands: effect of counterions and magnetic properties
Wu, Xiang-Wen; Pan, Feng; Zhang, Dong; Jin, Guo-Xia; Ma, Jian-Ping; CrystEngComm 19 (2017) 5864–5872; doi:10.1039/C7CE01379E

data_1546849
_publ_section_title
;
 Self-assembly of new M( <scp>ii</scp> ) coordination polymers based on
 asymmetric 1,3,4-oxadiazole-containing ligands: effect of counterions and
 magnetic properties
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5864
_journal_page_last               5872
_journal_paper_doi               10.1039/C7CE01379E
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         '4(C32 H20 Cu2 N12 O14)'
_chemical_formula_sum            'C128 H80 Cu8 N48 O56'
_chemical_formula_weight         3694.72
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_audit_update_record
;
2017-08-22 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.838(3)
_cell_length_b                   13.665(8)
_cell_length_c                   30.941(7)
_cell_measurement_reflns_used    812
_cell_measurement_temperature    289.73(11)
_cell_measurement_theta_max      25.8510
_cell_measurement_theta_min      3.5890
_cell_volume                     3314(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      289.73(11)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details
;
  1 omega   35.00   92.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3450 -178.0000    0.0000 57

  2 omega  -20.00   49.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3450  -99.0000 -180.0000 69

  3 omega  -44.00   -5.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5012  -37.0000 -120.0000 39

  4 omega  -35.00  -10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5012   57.0000 -120.0000 25

  5 omega  -21.00    6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5012  -37.0000  -60.0000 27
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0269923000
_diffrn_orient_matrix_UB_12      -0.0196782000
_diffrn_orient_matrix_UB_13      0.0215602000
_diffrn_orient_matrix_UB_21      -0.0271394000
_diffrn_orient_matrix_UB_22      -0.0114222000
_diffrn_orient_matrix_UB_23      -0.0421514000
_diffrn_orient_matrix_UB_31      0.0820672000
_diffrn_orient_matrix_UB_32      0.0026960000
_diffrn_orient_matrix_UB_33      -0.0212832000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1474
_diffrn_reflns_av_unetI/netI     0.1819
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            12671
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.2257
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.202
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2927
_reflns_number_gt                1558
_reflns_number_total             3960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01379e2.cif
_cod_data_source_block           exp_217
_cod_database_code               1546849
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cu1'
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O2(0.6498) O3(0.6498) O4(0.6498) O2'(0.3502) O3'(0.3502) O4'(0.3502)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'