A series of flexible bis(pyridyl)bis(tetrazole)-modulated coordination polymers: construction, electrochemical properties, dye adsorption and magnetic properties
Liu, Yu; Wang, Xiuli; Zhao, Jing; Lin, Hongyan; Xu, Na; Zhang, Juwen; Yu, Baoyi; CrystEngComm 21 (2019) 6613–; doi:10.1039/C9CE01175G

data_7234029
_publ_section_title
;
 A series of flexible bis(pyridyl)bis(tetrazole)-modulated coordination
 polymers: construction, electrochemical properties, dye adsorption and
 magnetic properties
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6613
_journal_paper_doi               10.1039/C9CE01175G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         '0.5(C288 H208 Cu8 N40 O48), 2(C2 H3 N)'
_chemical_formula_sum            'C148 H110 Cu4 N22 O24'
_chemical_formula_weight         2834.73
_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
_audit_creation_date             2019-07-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.788(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.306(5)
_cell_length_b                   8.903(5)
_cell_length_c                   28.816(5)
_cell_measurement_reflns_used    2656
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.438
_cell_measurement_theta_min      2.406
_cell_volume                     6997(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19480
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         1.415
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.910
_exptl_transmission_factor_min   0.857
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6209
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+10.8607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4288
_reflns_number_total             6209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01175g2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7234026--7234029.cif.'
_cod_database_code               7234029
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.911
_shelx_estimated_absorpt_t_min   0.849
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C39-C38
 1.52 with sigma of 0.02
 C38-C37
 1.52 with sigma of 0.02
 C34-C35 = C36-C35
 1.52 with sigma of 0.02
3. Rigid bond restraints
 C34, C38, C39, C37, C36, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C34 \\sim C38 \\sim C39 \\sim C37 \\sim C36 \\sim C35: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(N6) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5)
 H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) N6(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C17(H17), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C28(H28),
  C29(H29), C31(H31), C32(H32)
6.c Tetrahedral OH refined with riding coordinates:
 O3(H3)
6.d Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_shelx_res_checksum              58082
_olex2_submission_special_instructions 'No special instructions were received'