#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114105.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_7114105
loop_
_publ_author_name
'Pérez, Julio'
'Riera, Lucía'
'Riera, Víctor'
'García-Granda, Santiago'
'García-Rodríguez, Esther'
'Miguel, Daniel'
_publ_section_title
;
 Molybdenum alkynyls as alkynyl transfer reagentsElectronic supplementary
 information (ESI) available: Experimental section and crystal data for 2
 and 3. See http://www.rsc.org/suppdata/cc/b1/b110864f/
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              384
_journal_paper_doi               10.1039/b110864f
_journal_year                    2002
_chemical_formula_sum            'C13 H9 Cl2 Co N3'
_chemical_formula_weight         337.07
_chemical_name_common
;
Dinuclear 2-(2'-pyridyl)quinoxaline cobalt(II) dichloride
;
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 91.534(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.861(3)
_cell_length_b                   15.196(5)
_cell_length_c                   10.740(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1282.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5191
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.740
_exptl_absorpt_correction_T_max  0.6701
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.8986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                1737
_reflns_number_total             2261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110864f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1282.5(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7114105
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
Co1 Co 1.06055(5) 0.01363(2) 0.15992(3) 0.02990(13) Uani 1 1 d .
Cl1 Cl 1.32560(9) 0.05333(5) 0.23195(7) 0.0395(2) Uani 1 1 d .
Cl2 Cl 1.14265(11) -0.07492(5) -0.01859(7) 0.0462(2) Uani 1 1 d .
N1 N 0.9357(3) 0.08679(14) 0.30477(19) 0.0259(5) Uani 1 1 d .
N2 N 0.7301(3) 0.15958(16) 0.4889(2) 0.0400(6) Uani 1 1 d .
N3 N 0.9604(3) -0.08450(14) 0.2674(2) 0.0314(5) Uani 1 1 d .
C1 C 0.9332(3) 0.17591(16) 0.3244(2) 0.0257(6) Uani 1 1 d .
C2 C 1.0358(4) 0.23269(18) 0.2550(3) 0.0330(7) Uani 1 1 d .
H2A H 1.1028 0.2102 0.1924 0.040 Uiso 1 1 calc R
C3 C 1.0366(4) 0.32076(18) 0.2797(3) 0.0358(7) Uani 1 1 d .
H3A H 1.1055 0.3578 0.2341 0.043 Uiso 1 1 calc R
C4 C 0.9352(4) 0.35655(19) 0.3729(3) 0.0391(7) Uani 1 1 d .
H4A H 0.9384 0.4167 0.3889 0.047 Uiso 1 1 calc R
C5 C 0.8327(4) 0.30351(18) 0.4397(3) 0.0355(7) Uani 1 1 d .
H5A H 0.7640 0.3278 0.5000 0.043 Uiso 1 1 calc R
C6 C 0.8297(3) 0.21194(18) 0.4184(2) 0.0301(6) Uani 1 1 d .
C7 C 0.7392(4) 0.0749(2) 0.4690(3) 0.0402(7) Uani 1 1 d .
H7A H 0.6741 0.0378 0.5174 0.048 Uiso 1 1 calc R
C8 C 0.8428(3) 0.03672(17) 0.3779(2) 0.0285(6) Uani 1 1 d .
C9 C 0.8588(4) -0.05935(17) 0.3610(2) 0.0309(6) Uani 1 1 d .
C10 C 0.7827(4) -0.12034(19) 0.4373(3) 0.0413(8) Uani 1 1 d .
H10A H 0.7134 -0.1019 0.5012 0.050 Uiso 1 1 calc R
C11 C 0.8109(4) -0.2089(2) 0.4176(3) 0.0462(8) Uani 1 1 d .
H11A H 0.7595 -0.2507 0.4674 0.055 Uiso 1 1 calc R
C12 C 0.9155(4) -0.2348(2) 0.3237(3) 0.0443(8) Uani 1 1 d .
H12A H 0.9377 -0.2941 0.3100 0.053 Uiso 1 1 calc R
C13 C 0.9868(4) -0.17075(18) 0.2503(3) 0.0383(7) Uani 1 1 d .
H13A H 1.0563 -0.1883 0.1861 0.046 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'
Cl Cl 0.1484 0.1585 '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
N3 Co1 N1 77.39(9) . .
N3 Co1 Cl1 111.17(7) . .
N1 Co1 Cl1 92.74(6) . .
N3 Co1 Cl2 112.57(7) . 3_755
N1 Co1 Cl2 87.00(6) . 3_755
Cl1 Co1 Cl2 135.05(4) . 3_755
N3 Co1 Cl2 98.87(7) . .
N1 Co1 Cl2 168.41(6) . .
Cl1 Co1 Cl2 98.83(3) . .
Cl2 Co1 Cl2 84.34(3) 3_755 .
Co1 Cl2 Co1 95.66(3) 3_755 .
C8 N1 C1 117.7(2) . .
C8 N1 Co1 113.42(17) . .
C1 N1 Co1 128.72(17) . .
C7 N2 C6 116.8(2) . .
C13 N3 C9 118.2(2) . .
C13 N3 Co1 124.8(2) . .
C9 N3 Co1 117.00(17) . .
N1 C1 C2 120.9(2) . .
N1 C1 C6 120.0(2) . .
C2 C1 C6 119.1(2) . .
C3 C2 C1 119.8(3) . .
C2 C3 C4 121.2(3) . .
C5 C4 C3 120.1(3) . .
C4 C5 C6 120.5(3) . .
N2 C6 C5 119.6(2) . .
N2 C6 C1 121.2(2) . .
C5 C6 C1 119.1(2) . .
N2 C7 C8 123.5(3) . .
N1 C8 C7 120.7(2) . .
N1 C8 C9 116.4(2) . .
C7 C8 C9 122.9(2) . .
N3 C9 C10 121.5(3) . .
N3 C9 C8 115.1(2) . .
C10 C9 C8 123.3(3) . .
C11 C10 C9 119.2(3) . .
C12 C11 C10 119.6(3) . .
C11 C12 C13 118.4(3) . .
N3 C13 C12 123.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N3 2.055(2) .
Co1 N1 2.168(2) .
Co1 Cl1 2.2842(10) .
Co1 Cl2 2.3651(10) 3_755
Co1 Cl2 2.4432(9) .
Cl2 Co1 2.3651(10) 3_755
N1 C8 1.326(3) .
N1 C1 1.371(3) .
N2 C7 1.306(4) .
N2 C6 1.360(3) .
N3 C13 1.340(3) .
N3 C9 1.356(3) .
C1 C2 1.408(4) .
C1 C6 1.424(3) .
C2 C3 1.364(4) .
C3 C4 1.405(4) .
C4 C5 1.358(4) .
C5 C6 1.410(4) .
C7 C8 1.415(4) .
C8 C9 1.477(4) .
C9 C10 1.384(4) .
C10 C11 1.380(4) .
C11 C12 1.376(4) .
C12 C13 1.381(4) .
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
N3 Co1 Cl2 Co1 112.02(7) . 3_755
N1 Co1 Cl2 Co1 41.8(3) . 3_755
Cl1 Co1 Cl2 Co1 -134.77(4) . 3_755
Cl2 Co1 Cl2 Co1 0.0 3_755 3_755
N3 Co1 N1 C8 -7.87(17) . .
Cl1 Co1 N1 C8 -118.95(17) . .
Cl2 Co1 N1 C8 106.06(17) 3_755 .
Cl2 Co1 N1 C8 64.4(4) . .
N3 Co1 N1 C1 176.4(2) . .
Cl1 Co1 N1 C1 65.3(2) . .
Cl2 Co1 N1 C1 -69.7(2) 3_755 .
Cl2 Co1 N1 C1 -111.4(3) . .
N1 Co1 N3 C13 -174.7(2) . .
Cl1 Co1 N3 C13 -86.7(2) . .
Cl2 Co1 N3 C13 104.0(2) 3_755 .
Cl2 Co1 N3 C13 16.4(2) . .
N1 Co1 N3 C9 6.13(18) . .
Cl1 Co1 N3 C9 94.18(19) . .
Cl2 Co1 N3 C9 -75.18(19) 3_755 .
Cl2 Co1 N3 C9 -162.70(18) . .
C8 N1 C1 C2 176.5(2) . .
Co1 N1 C1 C2 -7.9(4) . .
C8 N1 C1 C6 -1.6(3) . .
Co1 N1 C1 C6 173.97(18) . .
N1 C1 C2 C3 -177.2(3) . .
C6 C1 C2 C3 0.9(4) . .
C1 C2 C3 C4 -0.6(4) . .
C2 C3 C4 C5 -0.6(4) . .
C3 C4 C5 C6 1.5(4) . .
C7 N2 C6 C5 -176.6(3) . .
C7 N2 C6 C1 2.5(4) . .
C4 C5 C6 N2 178.0(3) . .
C4 C5 C6 C1 -1.1(4) . .
N1 C1 C6 N2 -1.0(4) . .
C2 C1 C6 N2 -179.2(2) . .
N1 C1 C6 C5 178.1(2) . .
C2 C1 C6 C5 -0.1(4) . .
C6 N2 C7 C8 -1.4(4) . .
C1 N1 C8 C7 2.8(4) . .
Co1 N1 C8 C7 -173.5(2) . .
C1 N1 C8 C9 -175.3(2) . .
Co1 N1 C8 C9 8.4(3) . .
N2 C7 C8 N1 -1.3(4) . .
N2 C7 C8 C9 176.7(3) . .
C13 N3 C9 C10 -0.3(4) . .
Co1 N3 C9 C10 178.9(2) . .
C13 N3 C9 C8 177.1(2) . .
Co1 N3 C9 C8 -3.7(3) . .
N1 C8 C9 N3 -3.5(4) . .
C7 C8 C9 N3 178.5(3) . .
N1 C8 C9 C10 173.9(3) . .
C7 C8 C9 C10 -4.1(4) . .
N3 C9 C10 C11 0.0(4) . .
C8 C9 C10 C11 -177.2(3) . .
C9 C10 C11 C12 0.8(5) . .
C10 C11 C12 C13 -1.2(4) . .
C9 N3 C13 C12 -0.1(4) . .
Co1 N3 C13 C12 -179.2(2) . .
C11 C12 C13 N3 0.9(4) . .
