#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/19/4331929.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331929
loop_
_publ_author_name
'Fritsch, Joseph M.'
'Retka, Noah D.'
'McNeill, Kristopher'
_publ_section_title
;
 Synthesis, Structure, and Unusual Reactivity of β-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/[σ²(Fo²)+(0.0621P)²+1.5521P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.0000 0.0246(3) Uani 1 8 d S . .
N1 N 0.03695(18) -0.14145(18) 0.0000 0.0321(6) Uani 1 2 d S A .
C1 C 0.1312(2) -0.1810(2) 0.0000 0.0300(7) Uani 1 2 d S . .
C2 C 0.1262(2) -0.2873(2) 0.0000 0.0339(7) Uani 1 2 d S A .
H6A H 0.1808 -0.3315 0.0000 0.041 Uiso 1 2 calc SR . .
C3 C 0.0302(2) -0.3124(2) 0.0000 0.0346(7) Uani 1 2 d S . .
H7A H 0.0042 -0.3777 0.0000 0.042 Uiso 1 2 calc SR A .
C4 C -0.0258(2) -0.2222(2) 0.0000 0.0307(7) Uani 1 2 d S A .
C5 C -0.1283(2) -0.2189(2) 0.0000 0.0294(7) Uani 1 2 d S . .
C6 C -0.1844(2) -0.3151(2) 0.0000 0.0297(7) Uani 1 2 d S . .
C7 C -0.2102(2) -0.35997(19) -0.1213(3) 0.0439(6) Uani 1 1 d . . .
H10A H -0.1925 -0.3300 -0.2056 0.053 Uiso 1 1 calc R A .
C8 C -0.2622(2) -0.44873(19) -0.1212(3) 0.0497(7) Uani 1 1 d . A .
H11A H -0.2795 -0.4792 -0.2053 0.060 Uiso 1 1 calc R . .
C9 C -0.2884(2) -0.4924(2) 0.0000 0.0414(8) Uani 1 2 d S . .
H9A H -0.3246 -0.5526 0.0000 0.050 Uiso 1 2 calc SR A .
C10 C 0.0000 0.0000 0.207(3) 0.052(4) Uani 0.62(4) 4 d SPD A 1
C11 C 0.0000 0.0000 0.303(3) 0.077(6) Uani 0.62(4) 4 d SPD A 1
H11 H 0.0000 0.0000 0.4000 0.093 Uiso 0.62(4) 4 calc SPR A 1
C10' C 0.0000 0.0000 -0.172(3) 0.052(4) Uani 0.38(4) 4 d SPRD A 2
C11' C 0.0000 0.0000 -0.261(3) 0.077(6) Uani 0.38(4) 4 d SPRD A 2
H11' H 0.0000 0.0000 -0.3584 0.093 Uiso 0.38(4) 4 calc SPR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10' Co1 C10' 180.0 9 .
C10' Co1 N1 90.0 9 3
C10' Co1 N1 90.0 . 3
C10' Co1 N1 90.0 9 11
C10' Co1 N1 90.0 . 11
N1 Co1 N1 180.0 3 11
C10' Co1 N1 90.0 9 9
C10' Co1 N1 90.0 . 9
N1 Co1 N1 90.0 3 9
N1 Co1 N1 90.0 11 9
C10' Co1 N1 89.998(1) 9 .
C10' Co1 N1 90.0 . .
N1 Co1 N1 90.0 3 .
N1 Co1 N1 90.0 11 .
N1 Co1 N1 180.0 9 .
C10' Co1 C10 0.0 9 .
C10' Co1 C10 180.000(1) . .
N1 Co1 C10 90.0 3 .
N1 Co1 C10 90.0 11 .
N1 Co1 C10 90.0 9 .
N1 Co1 C10 90.0 . .
C10' Co1 C10 180.0 9 9
C10' Co1 C10 0.0 . 9
N1 Co1 C10 90.0 3 9
N1 Co1 C10 90.0 11 9
N1 Co1 C10 90.0 9 9
N1 Co1 C10 90.0 . 9
C10 Co1 C10 180.0 . 9
C1 N1 C4 105.1(2) . .
C1 N1 Co1 127.4(2) . .
C4 N1 Co1 127.5(2) . .
N1 C1 C5 126.3(3) . 3
N1 C1 C2 110.1(3) . .
C5 C1 C2 123.7(3) 3 .
C3 C2 C1 107.4(3) . .
C3 C2 H6A 126.3 . .
C1 C2 H6A 126.3 . .
C2 C3 C4 107.2(3) . .
C2 C3 H7A 126.4 . .
C4 C3 H7A 126.4 . .
N1 C4 C5 126.0(3) . .
N1 C4 C3 110.3(3) . .
C5 C4 C3 123.7(3) . .
C1 C5 C4 122.8(3) 11 .
C1 C5 C6 118.8(3) 11 .
C4 C5 C6 118.4(3) . .
C7 C6 C7 119.0(3) 10 .
C7 C6 C5 120.52(15) 10 .
C7 C6 C5 120.52(15) . .
C6 C7 C8 120.5(2) . .
C6 C7 H10A 119.8 . .
C8 C7 H10A 119.8 . .
C9 C8 C7 120.1(3) . .
C9 C8 H11A 119.9 . .
C7 C8 H11A 119.9 . .
C8 C9 C8 119.7(3) 10 .
C8 C9 H9A 120.1 10 .
C8 C9 H9A 120.1 . .
C11 C10 Co1 180.000(2) . .
C10 C11 H11 180.0 . .
C11' C10' Co1 180.0 . .
C10' C11' H11' 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C10' 1.69(3) 9
Co1 C10' 1.69(3) .
Co1 N1 1.977(3) 3
Co1 N1 1.977(3) 11
Co1 N1 1.977(3) 9
Co1 N1 1.977(3) .
Co1 C10 2.02(3) .
Co1 C10 2.02(3) 9
N1 C1 1.381(4) .
N1 C4 1.383(4) .
C1 C5 1.384(4) 3
C1 C2 1.438(4) .
C2 C3 1.341(5) .
C2 H6A 0.9500 .
C3 C4 1.435(4) .
C3 H7A 0.9500 .
C4 C5 1.387(4) .
C5 C1 1.384(4) 11
C5 C6 1.505(4) .
C6 C7 1.378(3) 10
C6 C7 1.378(3) .
C7 C8 1.390(3) .
C7 H10A 0.9500 .
C8 C9 1.372(3) .
C8 H11A 0.9500 .
C9 C8 1.372(3) 10
C9 H9A 0.9500 .
C10 C11 0.942(12) .
C11 H11 0.9500 .
C10' C11' 0.8727 .
C11' H11' 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10' Co1 N1 C1 -90.0 9 .
C10' Co1 N1 C1 90.0 . .
N1 Co1 N1 C1 0.0 3 .
N1 Co1 N1 C1 180.0 11 .
N1 Co1 N1 C1 180.0 9 .
C10 Co1 N1 C1 -90.0 . .
C10 Co1 N1 C1 90.0 9 .
C10' Co1 N1 C4 90.0 9 .
C10' Co1 N1 C4 -90.0 . .
N1 Co1 N1 C4 180.0 3 .
N1 Co1 N1 C4 0.0 11 .
N1 Co1 N1 C4 0.0 9 .
C10 Co1 N1 C4 90.0 . .
C10 Co1 N1 C4 -90.0 9 .
C4 N1 C1 C5 180.0 . 3
Co1 N1 C1 C5 0.0 . 3
C4 N1 C1 C2 0.0 . .
Co1 N1 C1 C2 180.0 . .
N1 C1 C2 C3 0.0 . .
C5 C1 C2 C3 180.0 3 .
C1 C2 C3 C4 0.0 . .
C1 N1 C4 C5 180.0 . .
Co1 N1 C4 C5 0.0 . .
C1 N1 C4 C3 0.0 . .
Co1 N1 C4 C3 180.0 . .
C2 C3 C4 N1 0.0 . .
C2 C3 C4 C5 180.0 . .
N1 C4 C5 C1 0.0 . 11
C3 C4 C5 C1 180.0 . 11
N1 C4 C5 C6 180.0 . .
C3 C4 C5 C6 0.0 . .
C1 C5 C6 C7 -90.1(3) 11 10
C4 C5 C6 C7 89.9(3) . 10
C1 C5 C6 C7 90.1(3) 11 .
C4 C5 C6 C7 -89.9(3) . .
C7 C6 C7 C8 0.4(5) 10 .
C5 C6 C7 C8 -179.9(3) . .
C6 C7 C8 C9 0.2(4) . .
C7 C8 C9 C8 -0.8(6) . 10
C10' Co1 C10 C11 0(100) 9 .
C10' Co1 C10 C11 0.0 . .
N1 Co1 C10 C11 0(100) 3 .
N1 Co1 C10 C11 0(100) 11 .
N1 Co1 C10 C11 0(100) 9 .
N1 Co1 C10 C11 0(100) . .
C10 Co1 C10 C11 0(100) 9 .
C10' Co1 C10' C11' 0(100) 9 .
N1 Co1 C10' C11' 0(100) 3 .
N1 Co1 C10' C11' 0(100) 11 .
N1 Co1 C10' C11' 0(100) 9 .
N1 Co1 C10' C11' 0(100) . .
C10 Co1 C10' C11' 0.0 . .
C10 Co1 C10' C11' 0(100) 9 .
