Synthesis and crystal structure of 2,3,12,13-tetraalkoxy-21, 23-dithiaporphyrinsElectronic supplementary information (ESI) available: 1H-NMR, LD-MS spectra and X-ray crystal structure data. See http://www.rsc.org/suppdata/cc/b2/b208017f/
Agarwal, Neeraj; Mishra, Sarada P.; Kumar, Anil; Hung, C.-H.; Ravikanth, M.; Chemical Communications  (2002) 2642–; doi:10.1039/b208017f

data_7114057
_publ_section_title
;
 Synthesis and crystal structure of 2,3,12,13-tetraalkoxy-21,
 23-dithiaporphyrinsElectronic supplementary information (ESI) available:
 1H-NMR, LD-MS spectra and X-ray crystal structure data. See
 http://www.rsc.org/suppdata/cc/b2/b208017f/
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2642
_journal_paper_doi               10.1039/b208017f
_journal_year                    2002
_chemical_formula_sum            'C30 H30 N O2 S'
_chemical_formula_weight         468.61
_chemical_name_systematic
; 
? 
;
_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                97.985(2)
_cell_angle_beta                 90.840(2)
_cell_angle_gamma                97.106(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6153(9)
_cell_length_b                   12.0456(13)
_cell_length_c                   12.2567(14)
_cell_measurement_temperature    150(2)
_cell_volume                     1249.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7923
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.6485
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1104P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                2757
_reflns_number_total             5514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208017f.txt
_cod_data_source_block           2,3,12,13-tetrabutoxy-21,23-dithiaporphyrin
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114057