#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:38:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180271 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/57/7115751.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_7115751
loop_
_publ_author_name
'Mohamed R. Saber'
'Kim R. Dunbar'
_publ_section_title
;
 Ligands effects on the magnetic anisotropy of tetrahedral cobalt
 complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              12266
_journal_paper_doi               10.1039/C4cc05724D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         C18
_chemical_formula_sum            'C18 H14 Co I2 N2'
_chemical_formula_weight         571.04
_chemical_name_common            Co(quinoline)2I2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.99(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9139(16)
_cell_length_b                   15.284(3)
_cell_length_c                   14.611(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1767.0(6)
_computing_cell_refinement       'SAINT v7.60A (Bruker 2008)'
_computing_data_collection       'APEXII (Bruker 2008)'
_computing_data_reduction        'SAINT v7.60A, XPREP v2008/2 (Bruker 2008)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20501
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.465
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS Scale, SADABS (Bruker 2008)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0205P)²+2.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                3486
_reflns_number_total             4072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05724d2.cif
_cod_data_source_block           g:\frames\coqu\work\coqu
_cod_original_cell_volume        1766.9(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7115751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
I1 I 0.16568(3) 0.214044(14) 0.644512(15) 0.01995(6) Uani 1 1 d .
I2 I 0.52745(3) 0.250050(14) 0.856490(15) 0.01990(6) Uani 1 1 d .
Co1 Co 0.48123(5) 0.24129(3) 0.68171(3) 0.01514(10) Uani 1 1 d .
C2 C 0.8079(4) 0.0196(2) 0.6464(2) 0.0239(8) Uani 1 1 d .
H2 H 0.8765 -0.0139 0.6874 0.029 Uiso 1 1 calc R
C14 C 0.3979(4) 0.6034(2) 0.6230(2) 0.0207(7) Uani 1 1 d .
H14 H 0.3503 0.6604 0.6215 0.025 Uiso 1 1 calc R
C18 C 0.6335(4) 0.5066(2) 0.6012(2) 0.0173(7) Uani 1 1 d .
N1 N 0.6197(3) 0.14199(17) 0.62528(18) 0.0168(6) Uani 1 1 d .
C17 C 0.5342(4) 0.4338(2) 0.6276(2) 0.0162(7) Uani 1 1 d .
C16 C 0.3640(4) 0.4486(2) 0.6526(2) 0.0198(7) Uani 1 1 d .
H16 H 0.2950 0.4009 0.6705 0.024 Uiso 1 1 calc R
C7 C 0.5141(4) 0.1768(2) 0.4731(2) 0.0207(7) Uani 1 1 d .
H7 H 0.4548 0.2255 0.4971 0.025 Uiso 1 1 calc R
C3 C 0.7988(4) -0.0014(2) 0.5559(3) 0.0229(8) Uani 1 1 d .
H3 H 0.8577 -0.0509 0.5335 0.027 Uiso 1 1 calc R
C6 C 0.5040(4) 0.1584(2) 0.3819(2) 0.0211(7) Uani 1 1 d .
H6 H 0.4377 0.1948 0.3427 0.025 Uiso 1 1 calc R
C1 C 0.7151(4) 0.0910(2) 0.6785(2) 0.0207(7) Uani 1 1 d .
H1 H 0.7208 0.1037 0.7421 0.025 Uiso 1 1 calc R
N2 N 0.5983(3) 0.35031(17) 0.62995(19) 0.0171(6) Uani 1 1 d .
C8 C 0.6129(4) 0.1234(2) 0.5321(2) 0.0171(7) Uani 1 1 d .
C13 C 0.5607(4) 0.5906(2) 0.5986(2) 0.0195(7) Uani 1 1 d .
H13 H 0.6265 0.6391 0.5795 0.023 Uiso 1 1 calc R
C4 C 0.6867(4) 0.0337(2) 0.4004(2) 0.0226(7) Uani 1 1 d .
H4 H 0.7447 -0.0148 0.3751 0.027 Uiso 1 1 calc R
C11 C 0.8667(4) 0.4082(2) 0.5836(2) 0.0231(7) Uani 1 1 d .
H11 H 0.9814 0.3969 0.5698 0.028 Uiso 1 1 calc R
C5 C 0.5901(5) 0.0864(2) 0.3449(2) 0.0245(8) Uani 1 1 d .
H5 H 0.5810 0.0744 0.2812 0.029 Uiso 1 1 calc R
C15 C 0.2995(4) 0.5313(2) 0.6508(2) 0.0211(7) Uani 1 1 d .
H15 H 0.1861 0.5406 0.6686 0.025 Uiso 1 1 calc R
C10 C 0.7598(4) 0.3400(2) 0.6075(2) 0.0211(7) Uani 1 1 d .
H10 H 0.8047 0.2823 0.6079 0.025 Uiso 1 1 calc R
C9 C 0.7007(4) 0.0511(2) 0.4955(2) 0.0187(7) Uani 1 1 d .
C12 C 0.8054(4) 0.4917(2) 0.5801(2) 0.0224(7) Uani 1 1 d .
H12 H 0.8767 0.5391 0.5638 0.027 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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N1 Co1 N2 101.79(11)
N1 Co1 I2 111.64(8)
N2 Co1 I2 105.38(8)
N1 Co1 I1 108.50(8)
N2 Co1 I1 119.58(8)
I2 Co1 I1 109.72(3)
C3 C2 C1 119.3(3)
C13 C14 C15 119.6(3)
C13 C18 C12 122.3(3)
C13 C18 C17 119.6(3)
C12 C18 C17 118.1(3)
C1 N1 C8 117.7(3)
C1 N1 Co1 120.1(2)
C8 N1 Co1 122.2(2)
N2 C17 C16 119.6(3)
N2 C17 C18 121.9(3)
C16 C17 C18 118.5(3)
C15 C16 C17 120.0(3)
C6 C7 C8 120.0(3)
C2 C3 C9 119.5(3)
C7 C6 C5 121.1(3)
N1 C1 C2 123.9(3)
C10 N2 C17 117.3(3)
C10 N2 Co1 115.7(2)
C17 N2 Co1 126.4(2)
N1 C8 C7 119.4(3)
N1 C8 C9 121.2(3)
C7 C8 C9 119.4(3)
C14 C13 C18 120.9(3)
C5 C4 C9 120.3(3)
C12 C11 C10 119.5(3)
C4 C5 C6 120.1(3)
C16 C15 C14 121.4(3)
N2 C10 C11 124.2(3)
C3 C9 C8 118.3(3)
C3 C9 C4 122.6(3)
C8 C9 C4 119.1(3)
C11 C12 C18 118.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 Co1 2.5804(7)
I2 Co1 2.5769(7)
Co1 N1 2.053(3)
Co1 N2 2.057(3)
C2 C3 1.361(5)
C2 C1 1.401(5)
C14 C13 1.357(5)
C14 C15 1.413(5)
C18 C13 1.407(4)
C18 C12 1.418(5)
C18 C17 1.420(4)
N1 C1 1.327(4)
N1 C8 1.391(4)
C17 N2 1.373(4)
C17 C16 1.420(5)
C16 C15 1.362(5)
C7 C6 1.363(5)
C7 C8 1.412(5)
C3 C9 1.415(5)
C6 C5 1.407(5)
N2 C10 1.334(4)
C8 C9 1.416(4)
C4 C5 1.368(5)
C4 C9 1.417(5)
C11 C12 1.366(5)
C11 C10 1.392(5)
