Synthesis, Characterization, and Properties of a Lithium 21-Thiaporphyrin Complex
Andreas Gebauer; Joseph A. R. Schmidt; John Arnold; Inorganic Chemistry 39 (2000) 3424–3427; doi:10.1021/ic000202w

data_4321158
_publ_contact_author_address
;
 Dept. of Chemistry
 University of California--Berkeley
 Berkeley, CA  94720-1460
;
_publ_contact_author_email       ' arnold@socrates.berkeley.edu '
_publ_contact_author_fax         ' (510) 643-5482 '
_publ_contact_author_name
;
 John Arnold
;
_publ_section_title
;
 Synthesis, Characterization, and Properties of a Lithium 21-Thiaporphyrin
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3424
_journal_page_last               3427
_journal_paper_doi               10.1021/ic000202w
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C52 H43 Li N4 O S'
_chemical_formula_weight         778.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Wed Feb  2 09:57:17 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                108.041(2)
_cell_angle_beta                 97.446(2)
_cell_angle_gamma                103.226(3)
_cell_formula_units_Z            2
_cell_length_a                   11.390(2)
_cell_length_b                   11.905(2)
_cell_length_c                   17.090(2)
_cell_measurement_reflns_used    907
_cell_measurement_temperature    165.2
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      3.0
_cell_volume                     2094.1(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      165.2
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10489
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             820.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         1674
_refine_ls_R_factor_all          0.191
_refine_ls_R_factor_obs          0.0562
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0421
_reflns_number_observed          1674
_reflns_number_total             6687
_reflns_observed_criterion       '2.00 sigma'
_cod_data_source_file            ic000202w_1.cif
_cod_data_source_block           Lithiumditolyldiphenylmonothiaporphyrin(MTPLi)
_cod_original_cell_volume        2093.9(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C52 H43 Li N4 O S '
_cod_database_code               4321158