#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024415.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7024415
loop_
_publ_author_name
'Mulyana, Yanyan'
'Poneti, Giordano'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Abrahams, Brendan F.'
'Sorace, Lorenzo'
'Boskovic, Colette'
_publ_section_title
;
 Solvation effects on the valence tautomeric transition of a cobalt
 complex in the solid state
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4757
_journal_paper_doi               10.1039/b916749h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C46 H62 Co N6 O4'
_chemical_formula_weight         821.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.949(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.181(5)
_cell_length_b                   8.875(2)
_cell_length_c                   18.171(3)
_cell_measurement_temperature    130(2)
_cell_volume                     4496.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.1206
_diffrn_reflns_av_sigmaI/netI    0.1813
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13753
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_correction_T_min  0.9003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0586
_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)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2634
_reflns_number_total             5121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916749h.txt
_cod_data_source_block           compound_1_mecn
_cod_original_cell_volume        4496.8(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7024415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
Co01 Co 0.5000 0.0000 0.5000 0.01771(16) Uani 1 2 d S
O1 O 0.44403(7) -0.1024(2) 0.47914(13) 0.0199(5) Uani 1 1 d .
O2 O 0.47283(6) 0.1756(2) 0.51682(13) 0.0186(5) Uani 1 1 d .
N1 N 0.52848(8) -0.0487(3) 0.61985(17) 0.0207(6) Uani 1 1 d .
C19 C 0.54560(11) 0.0608(4) 0.6795(2) 0.0263(8) Uani 1 1 d .
H4 H 0.5438 0.1625 0.6618 0.032 Uiso 1 1 calc R
C3 C 0.40086(10) 0.2513(3) 0.51902(19) 0.0174(7) Uani 1 1 d .
C1 C 0.41452(10) -0.0085(3) 0.48764(18) 0.0175(7) Uani 1 1 d .
N3 N 0.38552(13) 0.5705(4) 0.2417(2) 0.0671(12) Uani 1 1 d .
C2 C 0.43026(10) 0.1439(3) 0.50923(19) 0.0159(7) Uani 1 1 d .
N2 N 0.27613(12) 0.4508(4) 0.3047(2) 0.0553(10) Uani 1 1 d .
C22 C 0.36644(13) 0.6560(4) 0.2604(2) 0.0405(10) Uani 1 1 d .
C11 C 0.41653(11) 0.4171(3) 0.5407(2) 0.0202(7) Uani 1 1 d .
C6 C 0.37069(10) -0.0544(3) 0.47806(19) 0.0171(7) Uani 1 1 d .
H013 H 0.3609 -0.1564 0.4645 0.021 Uiso 1 1 calc R
C4 C 0.35779(10) 0.1977(3) 0.50958(19) 0.0206(7) Uani 1 1 d .
H014 H 0.3381 0.2668 0.5182 0.025 Uiso 1 1 calc R
C10 C 0.25333(11) 0.1089(4) 0.4162(2) 0.0320(9) Uani 1 1 d .
H01A H 0.2225 0.0795 0.4106 0.048 Uiso 1 1 calc R
H01B H 0.2513 0.1034 0.3606 0.048 Uiso 1 1 calc R
H01C H 0.2611 0.2123 0.4379 0.048 Uiso 1 1 calc R
C5 C 0.34135(10) 0.0473(3) 0.4881(2) 0.0193(7) Uani 1 1 d .
C12 C 0.42646(12) 0.4841(3) 0.4725(2) 0.0315(8) Uani 1 1 d .
H01D H 0.4366 0.5893 0.4864 0.047 Uiso 1 1 calc R
H01E H 0.3972 0.4791 0.4168 0.047 Uiso 1 1 calc R
H01F H 0.4519 0.4261 0.4709 0.047 Uiso 1 1 calc R
C16 C 0.55157(11) -0.2298(4) 0.7310(2) 0.0296(9) Uani 1 1 d .
H018 H 0.5537 -0.3324 0.7474 0.035 Uiso 1 1 calc R
C8 C 0.27855(10) -0.1577(3) 0.4436(2) 0.0308(9) Uani 1 1 d .
H01G H 0.2477 -0.1832 0.4391 0.046 Uiso 1 1 calc R
H01H H 0.3031 -0.2291 0.4819 0.046 Uiso 1 1 calc R
H01I H 0.2756 -0.1632 0.3873 0.046 Uiso 1 1 calc R
C15 C 0.53147(10) -0.1914(4) 0.6463(2) 0.0253(8) Uani 1 1 d .
H020 H 0.5192 -0.2694 0.6050 0.030 Uiso 1 1 calc R
C18 C 0.56573(11) 0.0305(3) 0.7655(2) 0.0306(9) Uani 1 1 d .
H021 H 0.5774 0.1097 0.8060 0.037 Uiso 1 1 calc R
C17 C 0.56839(11) -0.1181(4) 0.7908(2) 0.0340(9) Uani 1 1 d .
H022 H 0.5818 -0.1422 0.8492 0.041 Uiso 1 1 calc R
C13 C 0.46174(11) 0.4271(3) 0.6280(2) 0.0311(9) Uani 1 1 d .
H02A H 0.4716 0.5327 0.6411 0.047 Uiso 1 1 calc R
H02B H 0.4875 0.3689 0.6277 0.047 Uiso 1 1 calc R
H02C H 0.4551 0.3863 0.6712 0.047 Uiso 1 1 calc R
C7 C 0.29294(10) 0.0013(4) 0.4787(2) 0.0232(7) Uani 1 1 d .
C14 C 0.37764(11) 0.5142(3) 0.5425(2) 0.0310(8) Uani 1 1 d .
H02D H 0.3889 0.6185 0.5562 0.046 Uiso 1 1 calc R
H02E H 0.3707 0.4752 0.5856 0.046 Uiso 1 1 calc R
H02F H 0.3484 0.5110 0.4867 0.046 Uiso 1 1 calc R
C20 C 0.29656(13) 0.3532(5) 0.2961(3) 0.0426(11) Uani 1 1 d .
C9 C 0.29679(11) 0.0104(4) 0.5663(2) 0.0327(8) Uani 1 1 d .
H02G H 0.2662 -0.0192 0.5613 0.049 Uiso 1 1 calc R
H02H H 0.3045 0.1139 0.5876 0.049 Uiso 1 1 calc R
H02I H 0.3221 -0.0576 0.6057 0.049 Uiso 1 1 calc R
C21 C 0.32208(13) 0.2283(4) 0.2836(3) 0.0518(11) Uani 1 1 d .
H21A H 0.2989 0.1541 0.2450 0.078 Uiso 1 1 calc R
H21B H 0.3434 0.1805 0.3384 0.078 Uiso 1 1 calc R
H21C H 0.3411 0.2666 0.2590 0.078 Uiso 1 1 calc R
C23 C 0.34262(13) 0.7657(4) 0.2866(2) 0.0500(11) Uani 1 1 d .
H23A H 0.3224 0.7129 0.3046 0.075 Uiso 1 1 calc R
H23B H 0.3226 0.8324 0.2388 0.075 Uiso 1 1 calc R
H23C H 0.3668 0.8256 0.3340 0.075 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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
O1 Co01 O1 180.00(7) . 5_656
O1 Co01 O2 92.46(8) . 5_656
O1 Co01 O2 87.54(8) 5_656 5_656
O1 Co01 O2 87.54(8) . .
O1 Co01 O2 92.46(8) 5_656 .
O2 Co01 O2 180.00(12) 5_656 .
O1 Co01 N1 90.76(9) . 5_656
O1 Co01 N1 89.24(9) 5_656 5_656
O2 Co01 N1 89.99(9) 5_656 5_656
O2 Co01 N1 90.01(9) . 5_656
O1 Co01 N1 89.24(9) . .
O1 Co01 N1 90.76(9) 5_656 .
O2 Co01 N1 90.01(9) 5_656 .
O2 Co01 N1 89.99(9) . .
N1 Co01 N1 180.00(8) 5_656 .
C1 O1 Co01 110.00(17) . .
C2 O2 Co01 110.10(16) . .
C15 N1 C19 117.7(3) . .
C15 N1 Co01 121.4(2) . .
C19 N1 Co01 120.9(2) . .
N1 C19 C18 122.5(3) . .
C4 C3 C2 116.2(3) . .
C4 C3 C11 122.4(3) . .
C2 C3 C11 121.4(2) . .
O1 C1 C6 122.7(3) . .
O1 C1 C2 116.7(2) . .
C6 C1 C2 120.6(3) . .
O2 C2 C3 124.1(2) . .
O2 C2 C1 115.6(2) . .
C3 C2 C1 120.3(3) . .
N3 C22 C23 178.7(5) . .
C13 C11 C14 108.1(2) . .
C13 C11 C3 109.9(2) . .
C14 C11 C3 112.1(2) . .
C13 C11 C12 109.8(2) . .
C14 C11 C12 107.4(3) . .
C3 C11 C12 109.5(3) . .
C5 C6 C1 120.6(3) . .
C3 C4 C5 124.6(3) . .
C6 C5 C4 117.8(3) . .
C6 C5 C7 122.2(3) . .
C4 C5 C7 120.0(3) . .
C17 C16 C15 119.1(3) . .
N1 C15 C16 122.8(3) . .
C17 C18 C19 118.4(3) . .
C16 C17 C18 119.5(3) . .
C8 C7 C9 109.5(3) . .
C8 C7 C5 111.9(2) . .
C9 C7 C5 108.6(3) . .
C8 C7 C10 107.4(3) . .
C9 C7 C10 109.8(3) . .
C5 C7 C10 109.7(2) . .
N2 C20 C21 179.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O1 1.8792(18) .
Co01 O1 1.8792(18) 5_656
Co01 O2 1.8855(18) 5_656
Co01 O2 1.8855(18) .
Co01 N1 1.943(3) 5_656
Co01 N1 1.943(3) .
O1 C1 1.329(3) .
O2 C2 1.337(3) .
N1 C15 1.341(3) .
N1 C19 1.351(4) .
C19 C18 1.387(4) .
C3 C4 1.393(4) .
C3 C2 1.415(4) .
C3 C11 1.542(4) .
C1 C6 1.393(4) .
C1 C2 1.429(4) .
N3 C22 1.131(4) .
N2 C20 1.145(4) .
C22 C23 1.458(5) .
C11 C13 1.528(4) .
C11 C14 1.533(4) .
C11 C12 1.546(4) .
C6 C5 1.382(4) .
C4 C5 1.417(4) .
C10 C7 1.543(4) .
C5 C7 1.536(4) .
C16 C17 1.367(4) .
C16 C15 1.381(4) .
C8 C7 1.522(4) .
C18 C17 1.385(4) .
C7 C9 1.535(4) .
C20 C21 1.463(5) .
