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_7234028
_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         '0.25(C324 H248 Co12 N60 O52)'
_chemical_formula_sum            'C81 H62 Co3 N15 O13'
_chemical_formula_weight         1630.24
_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
_audit_creation_date             2018-01-05
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.563(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.702(5)
_cell_length_b                   29.879(5)
_cell_length_c                   18.259(5)
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.070
_cell_measurement_theta_min      2.682
_cell_volume                     8287(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41865
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.148
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_min         2.355
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     1088
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0676P)^2^+11.8607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5724
_reflns_number_total             7317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01175g2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7234026--7234029.cif.'
_cod_database_code               7234028
_shelx_shelxl_version_number     2014/7
_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 O(H,H) groups
2. Restrained distances
 N6-C39 = N6A-C39A = C34-N3 = C34A-N3
 1.55 with sigma of 0.02
 C39A-C38A = C37A-C36A = C35A-C34A = C38A-C37A = C35A-C36A = C37A-C38A = C39-
 C38 = C37-C36 = C35-C34 = C38-C37 = C36-C35
 1.52 with sigma of 0.01
 C37B-C38B_$1
 1.52 with sigma of 0.02
 C36B-C37B
 1.52 with sigma of 0.02
 C37B-C36B = C35B-C34B = C39B-C38B
 1.52 with sigma of 0.02
 C36B-C35B
 1.52 with sigma of 0.02
 C39-C37 = C38-C35 = C36-C34
 2.52 with sigma of 0.04
 C38-C36
 2.52 with sigma of 0.04
 C37A-C39A = C36A-C34A
 2.52 with sigma of 0.04
 C38A-C36A = C37A-C35A
 2.52 with sigma of 0.04
 N7-C38A \\sim C38A-N9
 with sigma of 0.001
 C39A-N6A \\sim N6-C38A
 with sigma of 0.01
 N6A-C40A \\sim C40-N6
 with sigma of 0.02
 C39B-N3 \\sim N3-C34A
 with sigma of 0.01
 C34B-N3 \\sim N3-C34
 with sigma of 0.01
 C34A-N3 \\sim N6-C38A
 with sigma of 0.01
3. Rigid bond restraints
 N6, N7, N8, N9, N10, C40, C41, C42, C43, C44, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C34A, C35, C35A, C36, C36A, C37, C37A, C38, C38A, C39, C39A
 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 C34A \\sim C35 \\sim C35A \\sim C36 \\sim C36A \\sim C37 \\sim C37A
\\sim C38 \\sim C38A \\sim C39 \\sim C39A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C34B \\sim C35B \\sim C36B \\sim C37B \\sim C38B \\sim C39B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N6) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C40) \\sim
Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(N9) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C40) \\sim
Ueq, Uanis(N8) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C43) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(N9A) \\sim Ueq, Uanis(N6A) \\sim Ueq, Uanis(N7A) \\sim Ueq,
Uanis(C40A) \\sim Ueq, Uanis(N8A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C41A)
\\sim Ueq, Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(N10A) \\sim Ueq,
Uanis(C44A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) N6A(0.25) N9A(0.25) N8A(0.25) C40A(0.25)
 N7A(0.25) N9(0.25) N6(0.25) N7(0.25) C40(0.25) N8(0.25) C34(0.25) H34A(0.25)
 H34B(0.25) C34A(0.25) H34C(0.25) H34D(0.25) C34B(0.25) H34E(0.25) H34F(0.25)
 C35(0.25) H35A(0.25) H35B(0.25) C35A(0.25) H35C(0.25) H35D(0.25) C35B(0.25)
 H35E(0.25) H35F(0.25) C36(0.25) H36A(0.25) H36B(0.25) C36A(0.25) H36C(0.25)
 H36D(0.25) C36B(0.25) H36E(0.25) H36F(0.25) C37(0.25) H37A(0.25) H37B(0.25)
 C37A(0.25) H37D(0.25) H37C(0.25) C37B(0.25) H37E(0.25) H37F(0.25) C38(0.25)
 H38A(0.25) H38B(0.25) C38A(0.25) H38C(0.25) H38D(0.25) C38B(0.25) H38E(0.25)
 H38F(0.25) C39(0.25) H39A(0.25) H39B(0.25) C39A(0.25) H39C(0.25) H39D(0.25)
 C39B(0.25) H39E(0.25) H39F(0.25) C41(0.25) C42(0.25) H42(0.25) C43(0.25)
 H43(0.25) N10(0.25) C44(0.25) H44(0.25) C45(0.25) H45(0.25) C45A(0.25)
 H45A(0.25) C41A(0.25) C42A(0.25) H42A(0.25) C43A(0.25) H43A(0.25) N10A(0.25)
 C44A(0.25) H44A(0.25)
7.a Rotating group:
 O1W(H1WA,H1WB)
7.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C34A(H34C,H34D), C34B(H34E,H34F), C35(H35A,H35B), C35A(H35C,
 H35D), C35B(H35E,H35F), C36(H36A,H36B), C36A(H36C,H36D), C36B(H36E,H36F),
 C37(H37A,H37B), C37A(H37D,H37C), C38(H38A,H38B), C38A(H38C,H38D), C39(H39A,
 H39B), C39A(H39C,H39D), C39B(H39E,H39F)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C31(H31), C32(H32), C42(H42), C43(H43), C44(H44), C45(H45),
 C45A(H45A), C42A(H42A), C43A(H43A), C44A(H44A)
7.d Fitted pentagon refined as free rotating group:
 N6A(N9A,N8A,C40A,N7A), N9(N6,N7,C40,N8)
7.e Fitted hexagon refined as free rotating group:
 C41(C42,C43,N10,C44,C45), C45A(C41A,C42A,C43A,N10A,C44A)
7.f X=CH2 refined with riding coordinates:
 C37B(H37E,H37F), C38B(H38E,H38F)
;
_shelx_res_checksum              45371
_shelx_fab_checksum              16437
_olex2_submission_special_instructions 'No special instructions were received'