5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20-tris(pentafluorophenyl)porphyrin
Pereira, Carla F.; Fernandes, José A.; Rodrigues, João M. M.; Vilela, Sérgio M. F.; Tomé, João P. C.; Almeida Paz, Filipe A.; Acta Crystallographica Section C 68 (2012) o104–o107; doi:10.1107/S0108270112002934

data_2018413
_publ_section_title
;
 5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20-tris(pentafluorophenyl)porphyrin
;
_journal_coeditor_code           GG3269
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o104
_journal_page_last               o107
_journal_paper_doi               10.1107/S0108270112002934
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C48 H20 F19 N4 O3 P'
_chemical_formula_moiety         'C48 H20 F19 N4 O3 P'
_chemical_formula_sum            'C48 H20 F19 N4 O3 P'
_chemical_formula_weight         1092.65
_chemical_name_systematic
;
5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20-
tris(pentafluorophenyl)porphyrin
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.024(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.530(2)
_cell_length_b                   11.2539(17)
_cell_length_c                   26.375(3)
_cell_measurement_reflns_used    5493
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.23
_cell_volume                     4539.3(10)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII X8 Kappa CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32626
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         8275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1976
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1428P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2714
_reflns_number_gt                3504
_reflns_number_total             8275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3269.cif
_cod_data_source_block           I
_cod_original_cell_volume        4539.3(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018413
_cod_database_fobs_code          2018413