Force-responsive ordered carbonaceous frameworks synthesized from Ni-porphyrin.
Chida, Koki; Yoshii, Takeharu; Takahashi, Kazuma; Yamamoto, Masanori; Kanamaru, Kazuya; Ohwada, Mao; Deerattrakul, Varisara; Maruyama, Jun; Kamiya, Kazuhide; Hayasaka, Yuichiro; Inoue, Masataka; Tani, Fumito; Nishihara, Hirotomo; Chemical communications (Cambridge, England) 57 (2021) 6007–6010; doi:10.1039/d1cc01618k

data_7128356
_publ_section_title
;
 Force-responsive ordered carbonaceous frameworks synthesized from
 Ni-porphyrin.
;
_journal_issue                   49
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6007
_journal_page_last               6010
_journal_paper_doi               10.1039/d1cc01618k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_analytical     'C60 H28 N4 Ni1'
_chemical_formula_moiety         'C60 H28 N4 Ni1'
_chemical_formula_structural     'C60 H28 N4 Ni1'
_chemical_formula_sum            'C60 H28 N4 Ni'
_chemical_formula_weight         863.584
_chemical_name_common            Ni-P_8e
_chemical_name_systematic
;
    Ni-P_8e
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_update_record
;
2021-02-18 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.055(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0815(8)
_cell_length_b                   11.8280(6)
_cell_length_c                   12.8360(7)
_cell_measurement_temperature    298
_cell_volume                     2106.9(2)
_computing_cell_refinement       'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_data_collection       'ENTER THE DATA COLLECTION PROGRAM NAME'
_computing_publication_material  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_refinement  'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_computing_structure_solution    'PDXL Version 2.8.4.0 (Rigaku, 2017)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ENTER THE MEASUREMENT DEVICE NAME'
_diffrn_measurement_method       2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.541861
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       plate
_exptl_crystal_F_000             888.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/dichloromethane'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  metallic-dark-red
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        60.0000
_pd_meas_2theta_range_min        2.0000
_pd_meas_number_of_points        5801
_pd_proc_ls_prof_R_factor        0.0311
_pd_proc_ls_prof_wR_expected     0.0205
_pd_proc_ls_prof_wR_factor       0.0443
_refine_ls_goodness_of_fit_all   2.1409
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     171
_refine_ls_number_restraints     145
_refine_ls_R_I_factor            0.0311
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.5418
_reflns_d_resolution_low         13.8770
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             607
_cod_data_source_file            d1cc01618k2.cif
_cod_data_source_block           Ni-P_8e
_cod_depositor_comments          'Adding full bibliography for 7128356.cif.'
_cod_original_cell_volume        2106.87(19)
_cod_original_formula_sum        'C60 H28 N4 Ni1'
_cod_database_code               7128356
_rigaku_reference_intensity_ratio 0.63