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_1546847
_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         '0.5(C64 H40 Cd2 N16 O4), Cl O3, Cl O4'
_chemical_formula_sum            'C32 H20 Cd Cl2 N8 O9'
_chemical_formula_weight         843.86
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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     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.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                 145.631(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.783(3)
_cell_length_b                   10.9091(10)
_cell_length_c                   28.532(4)
_cell_measurement_reflns_used    2115
_cell_measurement_temperature    103(4)
_cell_measurement_theta_max      24.8410
_cell_measurement_theta_min      3.5890
_cell_volume                     4706.1(12)
_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      103(4)
_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   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   77.0000  150.0000 100

  2 omega  -42.00   22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887  -57.0000  -90.0000 64

  3 omega   -1.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1887   37.0000  -90.0000 70

  4 omega  -73.00  -47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3450  120.0000  176.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0189337000
_diffrn_orient_matrix_UB_12      -0.0016003000
_diffrn_orient_matrix_UB_13      -0.0369348000
_diffrn_orient_matrix_UB_21      0.0189865000
_diffrn_orient_matrix_UB_22      -0.0119791000
_diffrn_orient_matrix_UB_23      -0.0235511000
_diffrn_orient_matrix_UB_31      -0.0031131000
_diffrn_orient_matrix_UB_32      -0.0638222000
_diffrn_orient_matrix_UB_33      0.0053241000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11075
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42604
_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 colourless'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.901
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4811
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.1049
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3075
_refine_ls_wR_factor_ref         0.3391
_reflns_number_gt                3055
_reflns_number_total             4811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01379e2.cif
_cod_data_source_block           exp_180
_cod_original_cell_volume        4706.1(9)
_cod_database_code               1546847
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cd1'
_reflns_odcompleteness_completeness 99.76
_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. Restrained distances
 O4-O5 \\sim O4-O6 \\sim O4-O7 \\sim O5-O6 \\sim O5-O7 \\sim O6-O7
 with sigma of 0.01
 Cl2-O4 \\sim Cl2-O5 \\sim Cl2-O6 \\sim Cl2-O7
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim
Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O7) = Uanis(O4)
4. Others
 Fixed Sof: Cl2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) O7(0.5)
5.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'