#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:53:20 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039199.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_7039199
loop_
_publ_author_name
'Switlicka-Olszewska, Anna'
'Palion-Gazda, Joanna'
'Klemens, Tomasz'
'Machura, Barbara'
'Vallejo, Julia'
'Cano, Joan'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 Single-ion magnet behaviour in mononuclear and two-dimensional
 dicyanamide-containing cobalt(ii) complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10181
_journal_page_last               10193
_journal_paper_doi               10.1039/c6dt01160h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H20 Co N10'
_chemical_formula_sum            'C24 H20 Co N10'
_chemical_formula_weight         507.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-10-20 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.725(3)
_cell_length_b                   12.576(3)
_cell_length_c                   17.464(4)
_cell_measurement_reflns_used    3054
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8420
_cell_measurement_theta_min      3.7070
_cell_volume                     2678.7(12)
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13604
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.322
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3037
_reflns_number_total             4728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01160h2.cif
_cod_data_source_block           A2
_cod_depositor_comments
'Adding full bibliography for 7039197--7039200.cif.'
_cod_original_cell_volume        2678.6(10)
_cod_database_code               7039199
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.25339(3) 0.31032(3) 0.75581(3) 0.0336(2) Uani 1 1 d . .
N1 N 0.1790(2) 0.2971(2) 0.63055(18) 0.0424(7) Uani 1 1 d . .
N2 N 0.1028(3) 0.2244(3) 0.51274(19) 0.0538(8) Uani 1 1 d . .
N3 N 0.3255(2) 0.3192(2) 0.88193(17) 0.0416(7) Uani 1 1 d . .
N4 N 0.4004(3) 0.2687(3) 1.00651(19) 0.0543(8) Uani 1 1 d . .
N94 N 0.3676(3) 0.4306(2) 0.7364(2) 0.0552(9) Uani 1 1 d . .
N95 N 0.5324(4) 0.0618(4) 0.8217(2) 0.120(2) Uani 1 1 d . .
N96 N 0.3812(3) 0.1899(2) 0.7564(2) 0.0599(10) Uani 1 1 d . .
N97 N 0.1349(3) 0.1906(2) 0.7727(2) 0.0599(10) Uani 1 1 d . .
N98 N 0.0040(4) 0.5775(3) 0.6881(2) 0.0990(16) Uani 1 1 d . .
N99 N 0.1286(3) 0.4332(3) 0.7568(2) 0.0585(9) Uani 1 1 d . .
C1 C 0.1404(3) 0.3754(3) 0.5749(2) 0.0557(11) Uani 1 1 d . .
H1 H 0.1460 0.4480 0.5855 0.067 Uiso 1 1 calc R U
C2 C 0.0937(4) 0.3322(4) 0.5030(3) 0.0645(12) Uani 1 1 d . .
H2 H 0.0614 0.3685 0.4558 0.077 Uiso 1 1 calc R U
C3 C 0.1543(3) 0.2072(3) 0.5905(2) 0.0485(9) Uani 1 1 d . .
H3 H 0.1706 0.1401 0.6132 0.058 Uiso 1 1 calc R U
C4 C 0.0583(4) 0.1437(4) 0.4514(3) 0.0698(13) Uani 1 1 d . .
H4A H 0.0901 0.0753 0.4709 0.084 Uiso 1 1 calc R U
H4B H 0.0806 0.1609 0.4042 0.084 Uiso 1 1 calc R U
C5 C -0.0756(4) 0.1333(3) 0.4260(3) 0.0631(12) Uani 1 1 d . .
C6 C -0.1331(4) 0.0959(4) 0.3521(3) 0.0813(15) Uani 1 1 d . .
H6 H -0.0945 0.0769 0.3163 0.098 Uiso 1 1 calc R U
C7 C -0.2534(5) 0.0847(5) 0.3272(3) 0.0986(18) Uani 1 1 d . .
H7 H -0.2873 0.0591 0.2762 0.118 Uiso 1 1 calc R U
C8 C -0.3191(5) 0.1106(5) 0.3764(4) 0.1024(19) Uani 1 1 d . .
H8 H -0.3952 0.1066 0.3590 0.123 Uiso 1 1 calc R U
C9 C -0.2628(5) 0.1426(5) 0.4529(4) 0.115(2) Uani 1 1 d . .
H9 H -0.3013 0.1575 0.4896 0.138 Uiso 1 1 calc R U
C10 C -0.1414(4) 0.1535(5) 0.4770(3) 0.102(2) Uani 1 1 d . .
H10 H -0.1068 0.1750 0.5291 0.122 Uiso 1 1 calc R U
C11 C 0.3534(3) 0.4073(3) 0.9291(3) 0.0621(12) Uani 1 1 d . .
H11 H 0.3422 0.4773 0.9113 0.075 Uiso 1 1 calc R U
C12 C 0.3998(4) 0.3771(4) 1.0059(3) 0.0691(13) Uani 1 1 d . .
H12 H 0.4262 0.4217 1.0496 0.083 Uiso 1 1 calc R U
C13 C 0.3560(3) 0.2379(3) 0.9314(2) 0.0486(10) Uani 1 1 d . .
H13 H 0.3474 0.1671 0.9154 0.058 Uiso 1 1 calc R U
C14 C 0.4500(4) 0.1981(4) 1.0752(3) 0.0665(12) Uani 1 1 d . .
H14A H 0.4185 0.1276 1.0636 0.080 Uiso 1 1 calc R U
H14B H 0.4315 0.2247 1.1218 0.080 Uiso 1 1 calc R U
C15 C 0.5812(4) 0.1895(4) 1.0953(3) 0.0651(12) Uani 1 1 d . .
C16 C 0.6334(6) 0.1194(5) 1.0572(4) 0.114(2) Uani 1 1 d . .
H16 H 0.5901 0.0750 1.0182 0.137 Uiso 1 1 calc R U
C17 C 0.7555(8) 0.1107(7) 1.0746(7) 0.158(4) Uani 1 1 d . .
H17 H 0.7855 0.0624 1.0464 0.190 Uiso 1 1 calc R U
C18 C 0.8243(7) 0.1746(9) 1.1328(7) 0.153(4) Uani 1 1 d . .
H18 H 0.9002 0.1683 1.1463 0.183 Uiso 1 1 calc R U
C19 C 0.7745(7) 0.2472(8) 1.1693(5) 0.147(3) Uani 1 1 d . .
H19 H 0.8177 0.2943 1.2061 0.177 Uiso 1 1 calc R U
C20 C 0.6527(5) 0.2530(5) 1.1516(3) 0.1067(19) Uani 1 1 d . .
H20 H 0.6233 0.3018 1.1799 0.128 Uiso 1 1 calc R U
C96 C 0.4168(3) 0.4945(3) 0.7147(2) 0.0573(11) Uani 1 1 d . .
C97 C 0.4522(4) 0.1297(3) 0.7824(3) 0.0614(12) Uani 1 1 d . .
C98 C 0.0695(3) 0.1345(3) 0.7861(2) 0.0513(10) Uani 1 1 d . .
C99 C 0.0686(3) 0.5015(3) 0.7297(2) 0.0552(10) 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'
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
N1 Co1 N3 178.23(10) . .
N1 Co1 N94 90.88(12) . .
N3 Co1 N94 90.84(12) . .
N1 Co1 N97 87.91(12) . .
N3 Co1 N97 90.38(12) . .
N94 Co1 N97 178.54(12) . .
N1 Co1 N99 87.30(12) . .
N3 Co1 N99 93.06(12) . .
N94 Co1 N99 91.60(14) . .
N97 Co1 N99 87.52(13) . .
N1 Co1 N96 93.56(13) . .
N3 Co1 N96 86.11(12) . .
N94 Co1 N96 87.37(13) . .
N97 Co1 N96 93.53(15) . .
N99 Co1 N96 178.66(13) . .
C3 N1 C1 104.8(3) . .
C3 N1 Co1 125.5(2) . .
C1 N1 Co1 129.5(2) . .
C3 N2 C2 106.5(3) . .
C3 N2 C4 127.0(4) . .
C2 N2 C4 126.4(4) . .
C13 N3 C11 104.8(3) . .
C13 N3 Co1 126.4(2) . .
C11 N3 Co1 128.7(3) . .
C13 N4 C12 106.5(3) . .
C13 N4 C14 126.0(4) . .
C12 N4 C14 127.3(4) . .
C96 N94 Co1 169.5(3) . .
C96 N95 C97 123.8(4) 2_646 .
C97 N96 Co1 158.3(3) . .
C98 N97 Co1 173.6(3) . .
C99 N98 C98 125.1(4) . 2_556
C99 N99 Co1 154.7(3) . .
C2 C1 N1 110.2(4) . .
C1 C2 N2 106.7(4) . .
N1 C3 N2 111.8(3) . .
N2 C4 C5 114.1(3) . .
C6 C5 C10 113.8(5) . .
C6 C5 C4 121.0(4) . .
C10 C5 C4 125.1(4) . .
C5 C6 C7 122.7(5) . .
C8 C7 C6 123.3(5) . .
C9 C8 C7 115.2(5) . .
C8 C9 C10 120.6(6) . .
C5 C10 C9 124.2(5) . .
C12 C11 N3 109.5(4) . .
C11 C12 N4 106.7(4) . .
N3 C13 N4 112.5(3) . .
N4 C14 C15 113.2(3) . .
C16 C15 C20 113.6(5) . .
C16 C15 C14 123.3(5) . .
C20 C15 C14 123.1(5) . .
C15 C16 C17 124.1(7) . .
C18 C17 C16 120.3(9) . .
C19 C18 C17 116.5(9) . .
C18 C19 C20 121.9(8) . .
C15 C20 C19 123.4(7) . .
N94 C96 N95 171.1(4) . 2_656
N96 C97 N95 172.8(5) . .
N97 C98 N98 171.4(4) . 2_546
N99 C99 N98 171.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.128(3) .
Co1 N3 2.134(3) .
Co1 N94 2.190(3) .
Co1 N97 2.209(3) .
Co1 N99 2.219(3) .
Co1 N96 2.220(3) .
N1 C3 1.320(4) .
N1 C1 1.372(4) .
N2 C3 1.346(5) .
N2 C2 1.367(5) .
N2 C4 1.466(5) .
N3 C13 1.323(4) .
N3 C11 1.366(5) .
N4 C13 1.329(5) .
N4 C12 1.364(5) .
N4 C14 1.480(5) .
N94 C96 1.148(4) .
N95 C96 1.331(5) 2_646
N95 C97 1.358(5) .
N96 C97 1.166(5) .
N97 C98 1.164(4) .
N98 C99 1.334(5) .
N98 C98 1.354(5) 2_556
N99 C99 1.157(5) .
C1 C2 1.341(6) .
C4 C5 1.639(6) .
C5 C6 1.373(6) .
C5 C10 1.409(6) .
C6 C7 1.474(7) .
C7 C8 1.397(8) .
C8 C9 1.384(8) .
C9 C10 1.487(7) .
C11 C12 1.357(6) .
C14 C15 1.609(6) .
C15 C16 1.383(7) .
C15 C20 1.387(7) .
C16 C17 1.500(10) .
C17 C18 1.392(13) .
C18 C19 1.368(11) .
C19 C20 1.493(9) .
C96 N95 1.331(5) 2_656
C98 N98 1.354(5) 2_546
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 N98 0.93 2.50 3.407(6) 163.7 3_566
