Boosting Hydrogen evolution by using covalent frameworks of fluorinated cobalt porphyrin supported on carbon nanotubes
Xu, Gelun; Lei, Haitao; Zhou, Guojun; Zhang, Chaochao; Xie, Lisi; Zhang, Wei; Cao, Rui; Chemical Communications  (2019) –; doi:10.1039/C9CC06916J

data_7124236
_publ_section_title
;
 Boosting Hydrogen evolution by using covalent frameworks of fluorinated
 cobalt porphyrin supported on carbon nanotubes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06916J
_journal_year                    2019
_chemical_formula_sum            'C64 H44 Co F16 N4 Si4'
_chemical_formula_weight         1344.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-02 deposited with the CCDC.    2019-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.255(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.176(2)
_cell_length_b                   14.488(2)
_cell_length_c                   23.065(4)
_cell_measurement_reflns_used    44209
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.345
_cell_measurement_theta_min      2.770
_cell_volume                     4065.7(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42243
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.472
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    0.340
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1584
_refine_ls_R_factor_gt           0.1211
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+45.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3037
_refine_ls_wR_factor_ref         0.3251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5783
_reflns_number_total             8305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06916j2.cif
_cod_data_source_block           FCoP-SiMe3
_cod_database_code               7124236
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              77504