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_1546852
_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         'C32 H20 Cu N8 O2, 2(Cl O4)'
_chemical_formula_sum            'C32 H20 Cl2 Cu N8 O10'
_chemical_formula_weight         811.00
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   30.6123(10)
_cell_length_b                   30.6123(10)
_cell_length_c                   29.4707(12)
_cell_measurement_reflns_used    8446
_cell_measurement_temperature    108(11)
_cell_measurement_theta_max      28.5880
_cell_measurement_theta_min      3.4270
_cell_volume                     23917.3(15)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      108(11)
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -12.00   83.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   19.0000 -150.0000 95

  2 omega  -29.00   -1.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -      -18.3450  -57.0000 -120.0000 28

  3 omega  -12.00   25.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   77.0000   30.0000 37

  4 omega   35.00   94.00   1.0000   15.6000
omega____ theta____ kappa____ phi______ frames
    -       18.1887  178.0000 -120.0000 59
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0032189000
_diffrn_orient_matrix_UB_12      0.0043464000
_diffrn_orient_matrix_UB_13      0.0237207000
_diffrn_orient_matrix_UB_21      -0.0262240000
_diffrn_orient_matrix_UB_22      -0.0165314000
_diffrn_orient_matrix_UB_23      0.0033046000
_diffrn_orient_matrix_UB_31      0.0043526000
_diffrn_orient_matrix_UB_32      -0.0205688000
_diffrn_orient_matrix_UB_33      0.0023235000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32450
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.10
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96096
_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 dark purple'
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7398
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         10855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1788P)^2^+198.2837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3184
_refine_ls_wR_factor_ref         0.3363
_reflns_number_gt                7317
_reflns_number_total             10855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01379e2.cif
_cod_data_source_block           exp_165
_cod_original_cell_volume        23917.4(15)
_cod_database_code               1546852
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cu1 Cl1'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1.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), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C29(H29),
  C32(H32), C30(H30), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'