Synthesis, Structure, and Unusual Reactivity of β-Halovinyl Cobalt Porphyrin Complexes
Fritsch, Joseph M.; Retka, Noah D.; McNeill, Kristopher; Inorganic Chemistry 45 (2006) 2288–2295; doi:10.1021/ic0518834

data_4331929
_publ_section_title
;
 Synthesis, Structure, and Unusual Reactivity of \b-Halovinyl Cobalt
 Porphyrin Complexes
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2288
_journal_page_last               2295
_journal_paper_doi               10.1021/ic0518834
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C46 H29 Co1 N4'
_chemical_formula_sum            'C46 H29 Co N4'
_chemical_formula_weight         696.17
_chemical_name_common            05250
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5200(9)
_cell_length_b                   13.5200
_cell_length_c                   9.7890(7)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.57
_cell_volume                     1789.34(17)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scan per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0124
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7990
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R.Blessing'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         847
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0621P)^2^+1.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                820
_reflns_number_total             847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0518834sup3.cif
_cod_data_source_block           05250i4m
_cod_original_cell_volume        1789.3(13)
_cod_original_sg_symbol_H-M      I4/m
_cod_original_formula_sum        'C46 H29 Co1 N4'
_cod_database_code               4331929