Solid-state Porphyrin Interactions with Oppositely Charged Peripheral Groups
W. Robert Scheidt; Beisong Cheng; Allen G. Oliver; John A. Goodwin; Journal of Porphyrins and Phthalocyanines 19 (2015) 1256–1261; doi:10.1142/S1088424615501084

data_1548580
_publ_section_title
;
 Solid-state Porphyrin Interactions with Oppositely Charged Peripheral
 Groups
;
_journal_name_full               'Journal of Porphyrins and Phthalocyanines'
_journal_page_first              1256
_journal_page_last               1261
_journal_paper_doi               10.1142/S1088424615501084
_journal_volume                  19
_journal_year                    2015
_chemical_formula_moiety         'C44 H24 N4 O12 S2, C44 H36 N8, 8.72(H2 O)'
_chemical_formula_sum            'C44 H38.72 N6 O10.36 S2'
_chemical_formula_weight         881.41
_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'
_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
_cell_angle_beta                 91.980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.506(2)
_cell_length_b                   16.426(3)
_cell_length_c                   29.288(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4089.7(13)
_computing_cell_refinement       'SET4 routine'
_computing_data_collection       'SDP (Frenz, 1978)'
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL93_CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_number            8592
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.053
_diffrn_reflns_theta_min         3.019
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       plate
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.913
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.1107
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3006
_refine_ls_wR_factor_ref         0.3331
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5477
_reflns_number_total             8592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            NIHMS809760-supplement-cif_file.cif
_cod_data_source_block           dimer_rev
_cod_database_code               1548580
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.901
_shelx_res_checksum              42856
_shelx_hkl_checksum              9632