A series of Cd(II) coordination polymers based on flexible bis(triazole) and multicarboxylate ligands: topological diversity, entanglement and properties
Li, Ke; Blatov, Vladislav A.; Fan, Tao; Zheng, Tian-Rui; Zhang, Ya-Qian; Li, Bao-Long; Wu, Bing; CrystEngComm  (2017) –; doi:10.1039/C7CE01176H

data_7229103
_publ_section_title
;
 A series of Cd(II) coordination polymers based on flexible bis(triazole)
 and multicarboxylate ligands: topological diversity, entanglement and
 properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01176H
_journal_year                    2017
_chemical_formula_moiety         '2(C22 H18 Cd2 N6 O10), C12 H20 Cd N6 O4'
_chemical_formula_sum            'C56 H56 Cd5 N18 O24'
_chemical_formula_weight         1927.18
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.597(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.418(7)
_cell_length_b                   15.686(4)
_cell_length_c                   21.471(6)
_cell_measurement_reflns_used    14105
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5243
_cell_measurement_theta_min      3.0435
_cell_volume                     7478(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 1.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 35.0615
              2theta: -20.0895
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0059
_diffrn_orient_matrix_UB_12      0.0254
_diffrn_orient_matrix_UB_13      0.0367
_diffrn_orient_matrix_UB_21      -0.0340
_diffrn_orient_matrix_UB_22      -0.0416
_diffrn_orient_matrix_UB_23      0.0343
_diffrn_orient_matrix_UB_31      0.0417
_diffrn_orient_matrix_UB_32      -0.0115
_diffrn_orient_matrix_UB_33      0.0275
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14392
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.100
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_platon_squeeze_details
'(replace by semicolon in column 1 when used as .sqf)'
_refine_diff_density_max         2.220
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6517
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+82.1581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5472
_reflns_number_total             6517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01176h2.cif
_cod_data_source_block           1cdbtrbbtec_sq
_cod_database_code               7229103
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.589
_shelx_estimated_absorpt_t_min   0.470
_diffrn_number_total             8763
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of C7, {H10A,H10B} of O10, {H8A,H8B} of C8,
  {H16A,H16B} of C16
 At 1.5 times of:
  {H9A,H9B} of O9, {H12A,H12B} of O12, {H11A,H11B} of C29
2. Restrained distances
 H9A-O9
 0.9 with sigma of 0.02
 H9B-O9
 0.9 with sigma of 0.02
 H9A-H9B
 1.4 with sigma of 0.02
 H10A-O10
 0.9 with sigma of 0.02
 H10B-O10
 0.9 with sigma of 0.02
 H10A-H10B
 1.4 with sigma of 0.02
 H10A-Cd2
 2.6 with sigma of 0.02
 H10B-Cd2
 2.6 with sigma of 0.02
 H11A-O11
 0.9 with sigma of 0.02
 H11B-O11
 0.9 with sigma of 0.02
 H11A-H11B
 1.4 with sigma of 0.02
 H11A-Cd3
 2.6 with sigma of 0.02
 H11B-Cd3
 2.6 with sigma of 0.02
 H12A-O12
 0.9 with sigma of 0.02
 H12B-O12
 0.9 with sigma of 0.02
 C24-C28
 1.5 with sigma of 0.02
 H9B-H15_$6
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6)
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C21(H21), C26(H26), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'