Formation of supramolecular hetero-triads by controlling hydrogen bonding of conjugate bases with a diprotonated porphyrin based on electrostatic interaction
Suzuki, Wataru; Kotani, Hiroaki; Ishizuka, Tomoya; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko; Chem. Commun.  (2017) –; doi:10.1039/C7CC03635C

data_7120152
_publ_section_title
;
 Formation of supramolecular hetero-triads by controlling hydrogen bonding
 of conjugate bases with a diprotonated porphyrin based on electrostatic
 interaction
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03635C
_journal_year                    2017
_chemical_formula_sum            'C112 H94 Cl F6 N5 O2 P'
_chemical_formula_weight         1722.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-14 deposited with the CCDC.
2017-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.973(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.246(3)
_cell_length_b                   30.559(5)
_cell_length_c                   20.510(3)
_cell_measurement_reflns_used    771
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      46.07
_cell_measurement_theta_min      4.62
_cell_volume                     10182(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45645
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        24.200
_diffrn_reflns_theta_max         24.200
_diffrn_reflns_theta_min         1.196
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       plate
_exptl_crystal_F_000             3612
_exptl_crystal_recrystallization_method 'Vapour deposition'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Flack x determined using 7481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.59(4)
_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     2269
_refine_ls_number_reflns         30680
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.881
_reflns_Friedel_fraction_max     0.881
_reflns_number_gt                21344
_reflns_number_total             30680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03635c2.cif
_cod_data_source_block           Suzu27
_cod_database_code               7120152
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              27080