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_4331927
_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 H30 Br Co N4'
_chemical_formula_sum            'C46 H30 Br Co N4'
_chemical_formula_weight         777.58
_chemical_name_common            05204
_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                103.136(3)
_cell_angle_beta                 107.623(3)
_cell_angle_gamma                102.179(3)
_cell_formula_units_Z            2
_cell_length_a                   11.251(2)
_cell_length_b                   13.175(3)
_cell_length_c                   14.369(3)
_cell_measurement_reflns_used    3812
_cell_measurement_temperature    173(2)
_cell_volume                     1884.9(7)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18247
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.870270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R.Blessing, 1995'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0592P)^2^+2.7772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                5534
_reflns_number_total             6642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0518834sup1.cif
_cod_data_source_block           05204m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331927