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_7234027
_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         'C42 H30 Co N10 O6'
_chemical_formula_sum            'C42 H30 Co N10 O6'
_chemical_formula_weight         829.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2019-07-11 deposited with the CCDC.    2019-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                100.435(2)
_cell_angle_beta                 97.755(2)
_cell_angle_gamma                93.142(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2017(8)
_cell_length_b                   13.1400(11)
_cell_length_c                   17.1774(15)
_cell_measurement_reflns_used    2540
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.097
_cell_measurement_theta_min      2.241
_cell_volume                     2017.2(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15028
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         1.803
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.9080
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            PINK
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;

;
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9987
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0767P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6076
_reflns_number_total             9987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01175g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7234026--7234029.cif.'
_cod_database_code               7234027
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.909
_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) groups
2. Rigid bond restraints
 C37, C38
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C32(H32), C34(H34), C36(H36), C37(H37), C39(H39), C40(H40)
3.c Tetrahedral OH refined with riding coordinates:
 O5(H5A)
;
_shelx_fab_checksum              39239
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'