Regulating the stability of 2D crystal structures using an oxidation state-dependent molecular conformation
Hill, Jonathan P.; Wakayama, Yutaka; Schmitt, Wolfgang; Tsuruoka, Tohru; Nakanishi, Takashi; Zandler, Melvin L.; McCarty, Amy L.; D'Souza, Francis; Milgrom, Lionel R.; Ariga, Katsuhiko; Chemical Communications (Cambridge, United Kingdom)  (2006) 2320–2322; doi:10.1039/b517668a

data_7101183
_publ_section_title
;
 Regulating the stability of 2D crystal structures using an oxidation
 state-dependent molecular conformation
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   22
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2320
_journal_page_last               2322
_journal_paper_doi               10.1039/b517668a
_journal_year                    2006
_chemical_formula_sum            'C94 H122 N4 O4'
_chemical_formula_weight         1371.96
_chemical_name_common
5,10,15,20-tetrakis(3,5-di-t-butyl-4-hydroxyphenyl)porphyrin
_chemical_name_systematic
;
5,10,15,20-tetrakis(3,5-di-t-butyl-4-hydroxyphenyl)porphyrin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.08(3)
_cell_angle_beta                 102.40(3)
_cell_angle_gamma                110.63(3)
_cell_formula_units_Z            1
_cell_length_a                   10.643(2)
_cell_length_b                   14.476(3)
_cell_length_c                   15.377(3)
_cell_measurement_reflns_used    522
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      1.39
_cell_volume                     2113.5(7)
_computing_cell_refinement       'Bruker SMART Apex'
_computing_data_collection       'Bruker SMART Apex'
_computing_data_reduction        'Bruker SMART Apex'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'area detector'
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17899
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rhombic block'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                3903
_reflns_number_total             7878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517668a.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101183