Axially substituted phosphorous(v) corrole with polycyclic aromatic hydrocarbons: syntheses, X-ray structures, and photoinduced energy and electron transfer studies
Achary, B. Shivaprasad; Ramya, A. R.; Nanubolu, Jagadeesh Babu; Seetharaman, Sairaman; Lim, Gary N.; Jang, Youngwoo; D’Souza, Francis; Giribabu, Lingamallu; New Journal of Chemistry 42 (2018) 8230–; doi:10.1039/C7NJ04363E

data_7056881
_publ_section_title
;
 Axially substituted phosphorous(v) corrole with polycyclic aromatic
 hydrocarbons: syntheses, X-ray structures, and photoinduced energy and
 electron transfer studies
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8230
_journal_paper_doi               10.1039/C7NJ04363E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C57 H22 F15 N4 O2 P'
_chemical_formula_sum            'C57 H22 F15 N4 O2 P'
_chemical_formula_weight         1110.75
_chemical_name_systematic
'Bis(2-naphthoxy)phosphorus(V)- tris 5,10,15-(pentafluorophenyl) corrole'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-12 deposited with the CCDC.
2018-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2000(15)
_cell_length_b                   15.2908(10)
_cell_length_c                   27.5057(19)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.867
_cell_measurement_theta_min      2.258
_cell_volume                     9294.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44121
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.843
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         8176
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0702P)^2^+9.9737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6577
_reflns_number_total             8176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04363e2.cif
_cod_data_source_block           bd30m
_cod_depositor_comments          'Adding full bibliography for 7056881.cif.'
_cod_database_code               7056881
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.968
_exptl_absorpt_special_details
'Sheldrick,G.M.,(2003),University of gottingen,Germany '
_shelx_res_checksum              50697