Deprotonated meso-hydroxyporphyrin as a stable π-electronic anion: the building unit of ion-pairing assembly
Sasano, Yoshifumi; Yasuda, Nobuhiro; Maeda, Hiromitsu; Dalton Trans.  (2017) –; doi:10.1039/C7DT01635B

data_7042958
_publ_section_title
;
 Deprotonated meso-hydroxyporphyrin as a stable \p-electronic anion: the
 building unit of ion-pairing assembly
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01635B
_journal_year                    2017
_chemical_formula_moiety         'C38 H8 F15 N4 Ni O, C16 H36 N, C H2 Cl2 '
_chemical_formula_sum            'C55 H46 Cl2 F15 N5 Ni O'
_chemical_formula_weight         1207.58
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-07 deposited with the CCDC.
2017-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0408(14)
_cell_length_b                   16.8646(12)
_cell_length_c                   27.985(2)
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      25.20
_cell_volume                     10402.3(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            62909
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.308
_diffrn_reflns_theta_min         6.750
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.008
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         9440
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0817P)^2^+16.1556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8178
_reflns_number_total             9440
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01635b2.cif
_cod_data_source_block           70106m_a
_cod_database_code               7042958
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.536
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              89816