#------------------------------------------------------------------------------
#$Date: 2019-11-28 11:45:42 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/22/7702291.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_7702291
loop_
_publ_author_name
'Brita Vangdal'
'Jose Carranza'
'Francesc Lloret'
'Miguel Julve'
'Jorunn Sletten'
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of copper(ii)
 dicyanamide complexes; dinuclear, chain and ladder compounds
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              566
_journal_page_last               574
_journal_paper_doi               10.1039/B105981P
_journal_year                    2002
_chemical_formula_structural     '[Cu1 (C10 H8 N2) (C2 N3)2]n'
_chemical_formula_sum            'C14 H8 Cu N8'
_chemical_formula_weight         351.82
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.307(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6391(10)
_cell_length_b                   17.165(2)
_cell_length_c                   10.4638(13)
_cell_measurement_temperature    153(2)
_cell_volume                     1414.1(3)
_computing_cell_refinement       'SAINT, version 5.00'
_computing_data_collection       'SMART, version 5.054'
_computing_data_reduction        'SAINT, version 5.00'
_computing_molecular_graphics    'XP, version 4.3, 1992'
_computing_publication_material  'CIFTAB, Sheldrick, 1993'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       '2K SMART CCD'
_diffrn_measurement_method       \\w
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6199
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number
'50 first frames remeasured at end of data collection'
_exptl_absorpt_coefficient_mu    1.557
_exptl_absorpt_correction_T_max  'see above'
_exptl_absorpt_correction_T_min  'Tmin/Tmax ratio 0.752912'
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.042
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_obs          0.0220
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\\s²(Fo²)+(0.0340P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_obs         0.0537
_reflns_number_observed          3173
_reflns_number_total             3434
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b105981p.cif
_cod_data_source_block           cubpydca
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\\s^2^(Fo^2^)+(0.0340P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7702291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.02749(2) 0.183924(9) 0.51052(2) 0.02461(5) Uani 1 d . .
N1 N -0.2267(3) 0.18705(8) 0.4306(2) 0.0245(4) Uani 1 d . .
N2 N -0.0077(2) 0.30056(8) 0.5014(2) 0.0266(3) Uani 1 d . .
N3 N 0.2757(3) 0.19158(11) 0.6078(3) 0.0374(5) Uani 1 d . .
N4 N 0.5828(3) 0.17499(11) 0.6889(3) 0.0420(5) Uani 1 d . .
N5 N 0.7627(3) 0.06135(10) 0.7956(2) 0.0482(5) Uani 1 d . .
N6 N 0.0339(2) 0.07805(10) 0.5915(2) 0.0381(4) Uani 1 d . .
N7 N 0.0963(4) -0.05789(13) 0.6585(3) 0.0643(7) Uani 1 d . .
N8 N 0.0253(2) -0.14122(9) 0.8149(2) 0.0346(3) Uani 1 d . .
C1 C -0.3269(2) 0.12514(10) 0.3875(2) 0.0298(3) Uani 1 d . .
H1 H -0.2768 0.07494 0.3981 0.045 Uiso 1 d R .
C2 C -0.5029(3) 0.13153(13) 0.3274(2) 0.0342(4) Uani 1 d . .
H2 H -0.5721 0.08638 0.2974 0.051 Uiso 1 d R .
C3 C -0.5756(3) 0.20472(15) 0.3123(2) 0.0357(4) Uani 1 d . .
H3 H -0.6956 0.21038 0.2732 0.054 Uiso 1 d R .
C4 C -0.4711(2) 0.26976(11) 0.3550(2) 0.0323(4) Uani 1 d . .
H4 H -0.5182 0.32060 0.3446 0.049 Uiso 1 d R .
C5 C -0.2968(2) 0.25927(10) 0.4130(2) 0.0246(3) Uani 1 d . .
C6 C -0.1714(2) 0.32357(9) 0.4568(2) 0.0250(3) Uani 1 d . .
C7 C -0.2155(3) 0.40181(11) 0.4530(2) 0.0326(4) Uani 1 d . .
H7 H -0.3308 0.41715 0.4228 0.049 Uiso 1 d R .
C8 C -0.0859(3) 0.45705(11) 0.4950(2) 0.0388(4) Uani 1 d . .
H8 H -0.1122 0.51087 0.4936 0.058 Uiso 1 d R .
C9 C 0.0789(3) 0.43375(12) 0.5377(2) 0.0406(5) Uani 1 d . .
H9 H 0.1679 0.47113 0.5657 0.061 Uiso 1 d R .
C10 C 0.1153(3) 0.35421(11) 0.5403(2) 0.0348(4) Uani 1 d . .
H10 H 0.2300 0.33792 0.5703 0.052 Uiso 1 d R .
C11 C 0.4201(3) 0.17973(10) 0.6480(2) 0.0305(4) Uani 1 d . .
C12 C 0.6702(2) 0.11206(11) 0.7450(2) 0.0327(4) Uani 1 d . .
C13 C 0.0570(3) 0.01453(12) 0.6268(2) 0.0364(4) Uani 1 d . .
C14 C 0.0524(2) -0.09828(9) 0.7437(2) 0.0272(3) Uani 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'
Cu Cu 0.3201 1.2651 '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 Cu1 N6 90.41(8) . .
N3 Cu1 N1 172.03(10) . .
N6 Cu1 N1 92.06(7) . .
N3 Cu1 N2 93.96(7) . .
N6 Cu1 N2 154.04(7) . .
N1 Cu1 N2 80.56(6) . .
N3 Cu1 N8 95.48(9) . 2_554
N6 Cu1 N8 94.64(7) . 2_554
N1 Cu1 N8 91.88(8) . 2_554
N2 Cu1 N8 110.34(7) . 2_554
C1 N1 C5 119.5(2) . .
C1 N1 Cu1 124.76(14) . .
C5 N1 Cu1 115.61(14) . .
C10 N2 C6 119.4(2) . .
C10 N2 Cu1 125.65(13) . .
C6 N2 Cu1 114.89(11) . .
C11 N3 Cu1 163.6(2) . .
C11 N4 C12 123.2(2) . .
C13 N6 Cu1 167.7(2) . .
C13 N7 C14 124.5(2) . .
C14 N8 Cu1 155.90(15) . 2
N1 C1 C2 122.0(2) . .
N1 C1 H1 118.99 . .
C2 C1 H1 119.02 . .
C3 C2 C1 118.9(2) . .
C3 C2 H2 120.55 . .
C1 C2 H2 120.52 . .
C2 C3 C4 119.3(2) . .
C2 C3 H3 120.36 . .
C4 C3 H3 120.38 . .
C5 C4 C3 118.8(2) . .
C5 C4 H4 120.47 . .
C3 C4 H4 120.71 . .
N1 C5 C4 121.5(2) . .
N1 C5 C6 114.2(2) . .
C4 C5 C6 124.3(2) . .
N2 C6 C7 121.8(2) . .
N2 C6 C5 114.64(14) . .
C7 C6 C5 123.6(2) . .
C6 C7 C8 118.2(2) . .
C6 C7 H7 120.93 . .
C8 C7 H7 120.85 . .
C9 C8 C7 119.9(2) . .
C9 C8 H8 120.02 . .
C7 C8 H8 120.08 . .
C8 C9 C10 119.2(2) . .
C8 C9 H9 120.37 . .
C10 C9 H9 120.44 . .
N2 C10 C9 121.5(2) . .
N2 C10 H10 119.21 . .
C9 C10 H10 119.28 . .
N3 C11 N4 173.2(2) . .
N5 C12 N4 172.4(2) . .
N6 C13 N7 172.6(2) . .
N8 C14 N7 171.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.963(3) .
Cu1 N6 1.996(2) .
Cu1 N1 2.003(2) .
Cu1 N2 2.0213(14) .
Cu1 N8 2.167(2) 2_554
N1 C1 1.327(3) .
N1 C5 1.359(2) .
N2 C10 1.337(2) .
N2 C6 1.353(2) .
N3 C11 1.159(4) .
N4 C11 1.293(3) .
N4 C12 1.311(3) .
N5 C12 1.152(3) .
N6 C13 1.142(3) .
N7 C13 1.295(3) .
N7 C14 1.303(3) .
N8 C14 1.139(2) .
N8 Cu1 2.167(2) 2
C1 C2 1.390(3) .
C1 H1 0.95 .
C2 C3 1.384(3) .
C2 H2 0.95 .
C3 C4 1.388(3) .
C3 H3 0.95 .
C4 C5 1.384(2) .
C4 H4 0.95 .
C5 C6 1.481(2) .
C6 C7 1.392(2) .
C7 C8 1.393(3) .
C7 H7 0.95 .
C8 C9 1.365(3) .
C8 H8 0.95 .
C9 C10 1.399(3) .
C9 H9 0.95 .
C10 H10 0.95 .
