Temperature-induced structural diversity of metal‒organic frameworks and their applications in selective sensing of nitrobenzene and electrocatalyzing the oxygen evolution reaction
Han, Defang; Huang, Kun; Li, Xianglin; Peng, Mengni; Jing, Linhai; Yu, Baoyi; Chen, Zeqin; Qin, Dabin; RSC Advances 9 (2019) 33890–; doi:10.1039/C9RA07031A

data_7234748
_publ_section_title
;
 Temperature-induced structural diversity of metal--organic frameworks and
 their applications in selective sensing of nitrobenzene and
 electrocatalyzing the oxygen evolution reaction
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              33890
_journal_paper_doi               10.1039/C9RA07031A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C76 H56 Co2 N8 O10, 3(H2 O)'
_chemical_formula_sum            'C76 H62 Co2 N8 O13'
_chemical_formula_weight         1413.19
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-24 deposited with the CCDC.    2019-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.162(12)
_cell_angle_beta                 107.318(10)
_cell_angle_gamma                107.004(13)
_cell_formula_units_Z            1
_cell_length_a                   10.353(4)
_cell_length_b                   12.285(6)
_cell_length_c                   14.373(5)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.61
_cell_volume                     1588.1(12)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         2.180
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0398P)^2^+1.1296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4860
_reflns_number_total             5818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra07031a2.cif
_cod_data_source_block           mo_20170418sco120yellow_0m-auto
_cod_original_cell_volume        1588.1(11)
_cod_database_code               7234748
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H4A-H12
 2.6 with sigma of 0.02
3. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
4.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
4.b Rotating group:
 O4(H4A,H4B)
4.c Ternary CH refined with riding coordinates:
 C24(H24), C23(H23), C26(H26), C25(H25)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1(H1), C9(H9), C7(H7), C6(H6), C5(H5), C38(H38), C37(H37),
 C36(H36), C35(H35), C32(H32), C31(H31), C30(H30), C29(H29), C11(H11), C19(H19),
  C17(H17), C16(H16), C15(H15), C13(H13), C12(H12)
;
_shelx_res_checksum              59546
_olex2_submission_special_instructions 'No special instructions were received'