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_4314008
_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            'C81 H51 Cl3 N4 Ni'
_chemical_formula_weight         1245.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 108.6109
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5208(8)
_cell_length_b                   20.9598(13)
_cell_length_c                   19.7029(12)
_cell_measurement_reflns_used    7978
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.23
_cell_volume                     5683.1(6)
_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      116(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  64.59 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  4755
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        27.5413
_diffrn_reflns_theta_max         27.5413
_diffrn_reflns_theta_min         1.94323
_diffrn_standards_interval_time  1505
_exptl_absorpt_coefficient_mu    0.5381
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic black'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.83
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.4979
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         4755
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.3946
_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         0.0857
_reflns_number_gt                4755
_reflns_number_total             13050
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            ic030035a_8.cif
_cod_data_source_block           MSC02021
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C81 H51 Cl3 N4 Ni1'
_cod_database_code               4314008