#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:52:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180199 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/95/7109588.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_7109588
loop_
_publ_author_name
'Wenfeng Lo'
'Chunhua Hu'
'Marck Lumeij'
'Richard Dronskowski'
'Michael Lovihayeem'
'Oren Ishal'
'Jianfeng Jiang'
_publ_section_title
;
 [CoI(CN)2(CO)3]⁻, a new discovery from an 80-year-old reactio
;
_journal_name_full               Chem.Commun.
_journal_page_first              7382
_journal_paper_doi               10.1039/c3cc43269f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C29 H20 Co N2 O3 P'
_chemical_formula_weight         534.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 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                 91.215(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.042(4)
_cell_length_b                   7.3431(13)
_cell_length_c                   13.093(2)
_cell_measurement_reflns_used    1556
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      3.11
_cell_volume                     1253.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω 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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8266
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.049(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2586
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0359
_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)+(0.0130P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                2270
_reflns_number_total             2586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43269f.txt
_cod_data_source_block           12yuj24
_cod_original_cell_volume        1253.7(5)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               7109588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-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
Co1 Co 0.5000 0.50082(6) 0.5000 0.01399(14) Uani 1 2 d S
O1 O 0.68311(16) 0.7056(3) 0.44456(15) 0.0409(6) Uani 1 1 d .
O2 O 0.5000 0.0997(4) 0.5000 0.0350(8) Uani 1 2 d S
N1 N 0.43131(15) 0.5116(4) 0.27634(15) 0.0217(5) Uani 1 1 d .
C1 C 0.45660(17) 0.5032(5) 0.36086(17) 0.0173(5) Uani 1 1 d .
C2 C 0.6120(2) 0.6262(4) 0.4665(2) 0.0214(7) Uani 1 1 d .
C3 C 0.5000 0.2555(6) 0.5000 0.0216(9) Uani 1 2 d S
P1 P 0.0000 0.83159(12) 0.5000 0.0137(2) Uani 1 2 d S
C4 C 0.0424(2) 0.6852(4) 0.39977(19) 0.0155(6) Uani 1 1 d .
C5 C 0.1404(2) 0.6949(4) 0.36107(19) 0.0175(6) Uani 1 1 d .
H5 H 0.1878 0.7820 0.3875 0.021 Uiso 1 1 calc R
C6 C 0.1692(2) 0.5777(4) 0.2839(2) 0.0218(7) Uani 1 1 d .
H6 H 0.2364 0.5843 0.2575 0.026 Uiso 1 1 calc R
C7 C 0.0998(2) 0.4506(3) 0.2450(2) 0.0224(7) Uani 1 1 d .
H7 H 0.1192 0.3712 0.1915 0.027 Uiso 1 1 calc R
C8 C 0.0020(2) 0.4398(4) 0.2843(2) 0.0256(7) Uani 1 1 d .
H8 H -0.0455 0.3533 0.2576 0.031 Uiso 1 1 calc R
C9 C -0.0260(2) 0.5545(3) 0.36225(19) 0.0191(7) Uani 1 1 d .
H9 H -0.0923 0.5444 0.3905 0.023 Uiso 1 1 calc R
C10 C 0.10240(17) 0.9767(4) 0.54453(18) 0.0138(6) Uani 1 1 d .
C11 C 0.13960(18) 0.9689(4) 0.64466(18) 0.0165(7) Uani 1 1 d .
H11 H 0.1113 0.8851 0.6916 0.020 Uiso 1 1 calc R
C12 C 0.2186(2) 1.0849(4) 0.6755(2) 0.0204(7) Uani 1 1 d .
H12 H 0.2446 1.0804 0.7438 0.024 Uiso 1 1 calc R
C13 C 0.2592(2) 1.2069(4) 0.6068(2) 0.0222(7) Uani 1 1 d .
H13 H 0.3137 1.2850 0.6281 0.027 Uiso 1 1 calc R
C14 C 0.2213(2) 1.2166(4) 0.5071(2) 0.0220(7) Uani 1 1 d .
H14 H 0.2498 1.3005 0.4603 0.026 Uiso 1 1 calc R
C15 C 0.1418(2) 1.1034(4) 0.4763(2) 0.0185(6) Uani 1 1 d .
H15 H 0.1141 1.1119 0.4088 0.022 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'
P P 0.1023 0.0942 '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
C2 Co1 C2 118.05(19) . 2_656
C2 Co1 C3 120.97(10) . .
C2 Co1 C3 120.97(10) 2_656 .
C2 Co1 C1 89.35(12) . .
C2 Co1 C1 90.10(12) 2_656 .
C3 Co1 C1 90.53(11) . .
C2 Co1 C1 90.10(12) . 2_656
C2 Co1 C1 89.35(12) 2_656 2_656
C3 Co1 C1 90.53(11) . 2_656
C1 Co1 C1 178.9(2) . 2_656
N1 C1 Co1 177.4(3) . .
O1 C2 Co1 179.5(3) . .
O2 C3 Co1 180.000(1) . .
C4 P1 C4 106.33(17) 2_556 .
C4 P1 C10 110.92(12) 2_556 .
C4 P1 C10 110.76(11) . .
C4 P1 C10 110.76(11) 2_556 2_556
C4 P1 C10 110.92(12) . 2_556
C10 P1 C10 107.20(18) . 2_556
C5 C4 C9 119.7(2) . .
C5 C4 P1 122.5(2) . .
C9 C4 P1 117.8(2) . .
C6 C5 C4 120.1(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 120.0(3) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 119.9(2) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C9 C8 C7 120.0(2) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C4 120.2(2) . .
C8 C9 H9 119.9 . .
C4 C9 H9 119.9 . .
C11 C10 C15 120.4(3) . .
C11 C10 P1 121.6(2) . .
C15 C10 P1 117.99(18) . .
C10 C11 C12 119.4(3) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 120.0(2) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.7(3) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 119.6(3) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C10 119.9(2) . .
C14 C15 H15 120.1 . .
C10 C15 H15 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C2 1.789(3) .
Co1 C2 1.789(3) 2_656
Co1 C3 1.801(4) .
Co1 C1 1.896(2) .
Co1 C1 1.896(2) 2_656
O1 C2 1.138(3) .
O2 C3 1.145(4) .
N1 C1 1.150(3) .
P1 C4 1.793(3) 2_556
P1 C4 1.793(3) .
P1 C10 1.796(3) .
P1 C10 1.796(3) 2_556
C4 C5 1.386(3) .
C4 C9 1.393(3) .
C5 C6 1.385(3) .
C5 H5 0.9500 .
C6 C7 1.389(3) .
C6 H6 0.9500 .
C7 C8 1.387(4) .
C7 H7 0.9500 .
C8 C9 1.379(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.389(3) .
C10 C15 1.396(4) .
C11 C12 1.390(3) .
C11 H11 0.9500 .
C12 C13 1.383(4) .
C12 H12 0.9500 .
C13 C14 1.388(4) .
C13 H13 0.9500 .
C14 C15 1.382(4) .
C14 H14 0.9500 .
C15 H15 0.9500 .
