#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:16:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180255 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/41/7114187.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_7114187
loop_
_publ_author_name
'Marshall, Shireen R.'
'Incarvito, Christopher D.'
'Shum, William W.'
'Rheingold, Arnold L.'
'Miller, Joel S.'
_publ_section_title
;
 Novel coordination of dicyanamide, [N(CN)2]???: preferential binding of
 the amide nitrogen
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              3006
_journal_paper_doi               10.1039/b208872j
_journal_year                    2002
_chemical_formula_sum            'C14 H12 Cl Co N11'
_chemical_formula_weight         428.73
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 110.5790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9690(5)
_cell_length_b                   13.8284(9)
_cell_length_c                   8.1547(5)
_cell_measurement_reflns_used    4702
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.67
_cell_volume                     841.29(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5359
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.804(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0268
_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)+(0.0360P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3525
_reflns_number_total             3644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208872j.txt
_cod_data_source_block           '[Co(H2biIm)2(&#x00B5;-N(CN)2)]Cl'
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7114187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.14569(3) 0.276834(16) 0.09569(3) 0.01544(8) Uani 1 1 d .
Cl1 Cl -0.34378(7) 0.25488(5) -0.39172(7) 0.03009(19) Uani 1 1 d .
N1 N 0.1288(2) 0.34159(13) 0.3275(2) 0.0182(4) Uani 1 1 d .
N2 N -0.0215(3) 0.35089(14) 0.5093(3) 0.0197(4) Uani 1 1 d .
H2A H -0.1027 0.3392 0.5572 0.024 Uiso 1 1 calc R
N3 N -0.0833(2) 0.20253(13) 0.1188(2) 0.0176(4) Uani 1 1 d .
N4 N -0.2650(2) 0.18848(13) 0.2700(2) 0.0183(4) Uani 1 1 d .
H4A H -0.3129 0.1986 0.3507 0.022 Uiso 1 1 calc R
N5 N 0.1622(2) 0.20577(13) -0.1309(2) 0.0166(4) Uani 1 1 d .
N6 N 0.3192(2) 0.18662(14) -0.3053(2) 0.0197(4) Uani 1 1 d .
H6A H 0.4027 0.1950 -0.3516 0.024 Uiso 1 1 calc R
N7 N 0.3768(2) 0.34481(13) 0.0731(2) 0.0172(4) Uani 1 1 d .
N8 N 0.5654(2) 0.35056(14) -0.0704(2) 0.0187(4) Uani 1 1 d .
H8A H 0.6148 0.3378 -0.1490 0.022 Uiso 1 1 calc R
N9 N 0.3130(2) 0.15797(14) 0.2429(2) 0.0222(4) Uani 1 1 d .
N10 N 0.2065(3) -0.00319(16) 0.2874(3) 0.0328(5) Uani 1 1 d .
N11 N 0.0144(2) -0.11154(14) 0.0587(2) 0.0215(4) Uani 1 1 d .
C1 C 0.2075(3) 0.40961(16) 0.4536(3) 0.0211(4) Uani 1 1 d .
H1A H 0.3104 0.4465 0.4607 0.025 Uiso 1 1 calc R
C2 C 0.1171(3) 0.41652(19) 0.5669(3) 0.0227(5) Uani 1 1 d .
H2B H 0.1440 0.4581 0.6655 0.027 Uiso 1 1 calc R
C3 C -0.0089(3) 0.30809(15) 0.3660(3) 0.0174(4) Uani 1 1 d .
C4 C -0.1211(3) 0.23340(15) 0.2556(3) 0.0159(4) Uani 1 1 d .
C5 C -0.3224(3) 0.12349(19) 0.1338(4) 0.0212(5) Uani 1 1 d .
H5A H -0.4215 0.0806 0.1084 0.025 Uiso 1 1 calc R
C6 C -0.2094(3) 0.13285(16) 0.0428(3) 0.0195(4) Uani 1 1 d .
H6B H -0.2167 0.0966 -0.0584 0.023 Uiso 1 1 calc R
C7 C 0.0849(3) 0.13420(16) -0.2513(3) 0.0192(4) Uani 1 1 d .
H7A H -0.0194 0.0987 -0.2582 0.023 Uiso 1 1 calc R
C8 C 0.1811(3) 0.12205(18) -0.3592(3) 0.0206(5) Uani 1 1 d .
H8B H 0.1566 0.0774 -0.4533 0.025 Uiso 1 1 calc R
C9 C 0.3038(3) 0.23511(16) -0.1677(3) 0.0166(4) Uani 1 1 d .
C10 C 0.4169(3) 0.30996(15) -0.0594(3) 0.0170(4) Uani 1 1 d .
C11 C 0.6258(3) 0.41624(18) 0.0650(3) 0.0207(5) Uani 1 1 d .
H11A H 0.7287 0.4564 0.0922 0.025 Uiso 1 1 calc R
C12 C 0.5081(3) 0.41180(15) 0.1517(3) 0.0194(4) Uani 1 1 d .
H12A H 0.5155 0.4493 0.2515 0.023 Uiso 1 1 calc R
C13 C 0.2599(3) 0.08113(17) 0.2554(3) 0.0195(4) Uani 1 1 d .
C14 C 0.1042(3) -0.05716(15) 0.1590(3) 0.0208(5) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
N11 Co1 N7 89.17(7) 2 .
N11 Co1 N1 90.47(7) 2 .
N7 Co1 N1 102.50(7) . .
N11 Co1 N5 91.64(7) 2 .
N7 Co1 N5 79.09(7) . .
N1 Co1 N5 177.38(7) . .
N11 Co1 N3 92.74(7) 2 .
N7 Co1 N3 177.74(7) . .
N1 Co1 N3 78.72(7) . .
N5 Co1 N3 99.63(7) . .
N11 Co1 N9 176.94(7) 2 .
N7 Co1 N9 90.01(7) . .
N1 Co1 N9 92.58(7) . .
N5 Co1 N9 85.31(7) . .
N3 Co1 N9 88.02(7) . .
C3 N1 C1 105.13(18) . .
C3 N1 Co1 112.16(15) . .
C1 N1 Co1 142.67(15) . .
C3 N2 C2 106.86(19) . .
C4 N3 C6 105.01(17) . .
C4 N3 Co1 111.68(14) . .
C6 N3 Co1 143.30(15) . .
C4 N4 C5 106.43(18) . .
C9 N5 C7 105.11(18) . .
C9 N5 Co1 111.72(15) . .
C7 N5 Co1 143.00(15) . .
C9 N6 C8 107.08(18) . .
C10 N7 C12 105.28(18) . .
C10 N7 Co1 111.98(14) . .
C12 N7 Co1 142.69(15) . .
C10 N8 C11 106.83(18) . .
C13 N9 Co1 124.34(16) . .
C13 N10 C14 120.4(2) . .
C14 N11 Co1 172.32(17) . 2_545
C2 C1 N1 110.2(2) . .
C1 C2 N2 106.0(2) . .
N1 C3 N2 111.87(19) . .
N1 C3 C4 118.81(19) . .
N2 C3 C4 129.32(19) . .
N3 C4 N4 112.22(19) . .
N3 C4 C3 118.59(18) . .
N4 C4 C3 129.19(19) . .
C6 C5 N4 106.4(2) . .
C5 C6 N3 109.9(2) . .
C8 C7 N5 109.7(2) . .
N6 C8 C7 106.5(2) . .
N5 C9 N6 111.66(19) . .
N5 C9 C10 118.4(2) . .
N6 C9 C10 129.93(19) . .
N7 C10 N8 112.0(2) . .
N7 C10 C9 118.76(19) . .
N8 C10 C9 129.2(2) . .
C12 C11 N8 106.0(2) . .
C11 C12 N7 109.83(19) . .
N9 C13 N10 173.8(2) . .
N11 C14 N10 173.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N11 2.1133(19) 2
Co1 N7 2.1325(18) .
Co1 N1 2.1386(18) .
Co1 N5 2.1372(18) .
Co1 N3 2.1593(18) .
Co1 N9 2.1900(19) .
N1 C3 1.326(3) .
N1 C1 1.372(3) .
N2 C3 1.345(3) .
N2 C2 1.378(3) .
N3 C4 1.324(3) .
N3 C6 1.373(3) .
N4 C4 1.345(3) .
N4 C5 1.376(3) .
N5 C9 1.329(3) .
N5 C7 1.378(3) .
N6 C9 1.350(3) .
N6 C8 1.365(3) .
N7 C10 1.321(3) .
N7 C12 1.375(3) .
N8 C10 1.341(3) .
N8 C11 1.380(3) .
N9 C13 1.162(3) .
N10 C13 1.299(3) .
N10 C14 1.311(3) .
N11 C14 1.155(3) .
N11 Co1 2.1133(19) 2_545
C1 C2 1.360(3) .
C3 C4 1.453(3) .
C5 C6 1.359(3) .
C7 C8 1.365(3) .
C9 C10 1.450(3) .
C11 C12 1.359(3) .
