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_4331928
_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 Cl2 Co N4'
_chemical_formula_sum            'C46 H29 Cl2 Co N4'
_chemical_formula_weight         767.56
_chemical_name_common            05026
_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                67.209(2)
_cell_angle_beta                 86.051(2)
_cell_angle_gamma                66.063(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2370(15)
_cell_length_b                   12.3804(15)
_cell_length_c                   13.7944(17)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    173(2)
_cell_volume                     1751.3(4)
_computing_cell_refinement       'SAINT, BRuker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELxTL, BRuker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART PLatform CCD'
_diffrn_measurement_method       'area detector, 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17146
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.8753
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R.Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         6184
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+1.2842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                5339
_reflns_number_total             6184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0518834sup2.cif
_cod_data_source_block           05026m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331928