Synthesis and Structural Characterization of Porphyrinic Enediynes: Geometric and Electronic Effects on Thermal and Photochemical Reactivity
Tilak Chandra; Brian J. Kraft; John C. Huffman; Jeffrey M. Zaleski; Inorganic Chemistry 42 (2003) 5158–5172; doi:10.1021/ic030035a

data_4314003
_publ_section_title
;
 Synthesis and Structural Characterization of Porphyrinic Enediynes:
 Geometric and Electronic Effects on Thermal and Photochemical Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5158
_journal_page_last               5172
_journal_paper_doi               10.1021/ic030035a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C108 H62 N4'
_chemical_formula_weight         1415.71
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                68.685(3)
_cell_angle_beta                 70.9162(18)
_cell_angle_gamma                72.001(3)
_cell_formula_units_Z            1
_cell_length_a                   12.1770(12)
_cell_length_b                   12.3303(13)
_cell_length_c                   14.3679(14)
_cell_measurement_reflns_used    3389
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.27
_cell_volume                     1854.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      122(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  30.16 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  2905
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        27.653
_diffrn_reflns_theta_max         27.653
_diffrn_reflns_theta_min         2.02315
_diffrn_standards_interval_time  610
_exptl_absorpt_coefficient_mu    0.0733
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond shaped plate'
_exptl_crystal_F_000             738
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.3553
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         2905
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.0519
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                2905
_reflns_number_total             8395
_reflns_threshold_expression     'Fo^2^> 2.00\s(Fo^2^)'
_cod_data_source_file            ic030035a_3.cif
_cod_data_source_block           MSC02009
_cod_database_code               4314003