#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319973.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_4319973
loop_
_publ_author_name
'Susana Martín'
'M. Gotzone Barandika'
'J. Ignacio Ruiz de Larramendi'
'Roberto Cortés'
'Mercedes Font-Bardia'
'Luis Lezama'
'Zurine E. Serna'
'Xavier Solans'
'Teófilo Rojo'
_publ_section_title
;
 Structural Analysis and Magnetic Properties of the 1D and 3D Compounds
 [Mn(dca)2nbipym] (M = Mn, Cu; dca = Dicyanamide; bipym = Bipyrimidine; n
 = 1, 2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3687
_journal_page_last               3692
_journal_paper_doi               10.1021/ic001198r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C16 H6 Cu2 N16'
_chemical_formula_weight         549.45
_chemical_name_systematic
;

 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.66(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.540(3)
_cell_length_b                   11.440(7)
_cell_length_c                   11.757(8)
_cell_measurement_temperature    293(2)
_cell_volume                     971.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.5902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2962
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    2.236
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.092
_refine_ls_extinction_expression Fc
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.659
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.659
_refine_ls_R_factor_all          0.2885
_refine_ls_R_factor_gt           0.0310
_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)+(0.0056P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                824
_reflns_number_total             2828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001198r.cif
_cod_data_source_block           rodc2(Cu2(dca)4bipym)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319973
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17323(10) 0.54051(7) 0.23852(6) 0.0341(2) Uani 1 d . . .
N1 N -0.0131(6) 0.6167(4) 0.0954(4) 0.0321(12) Uani 1 d . . .
N2 N -0.1623(6) 0.5850(4) -0.1081(4) 0.0299(13) Uani 1 d . . .
N3 N -0.0405(6) 0.4728(5) 0.3086(4) 0.0470(14) Uani 1 d . . .
N4 N -0.2797(7) 0.4404(6) 0.4056(4) 0.0664(18) Uani 1 d . . .
N5 N -0.6107(6) 0.4623(5) 0.3405(3) 0.0385(12) Uani 1 d . . .
N6 N 0.2191(7) 0.6889(4) 0.3239(4) 0.0471(15) Uani 1 d . . .
N7 N 0.3131(8) 0.8527(4) 0.4583(5) 0.0680(19) Uani 1 d . . .
N8 N 0.5211(8) 0.8570(5) 0.6590(5) 0.0697(19) Uani 1 d . . .
C1 C -0.0466(6) 0.5553(5) -0.0035(5) 0.0264(14) Uani 1 d . . .
C2 C -0.2474(8) 0.6896(5) -0.1136(6) 0.0391(17) Uani 1 d . . .
H2 H -0.3247 0.7152 -0.1859 0.075(17) Uiso 1 calc R . .
C3 C -0.2224(8) 0.7595(5) -0.0140(5) 0.0409(19) Uani 1 d . . .
H3 H -0.2826 0.8308 -0.0168 0.075(17) Uiso 1 calc R . .
C4 C -0.1024(8) 0.7168(6) 0.0898(5) 0.0342(17) Uani 1 d . . .
H4 H -0.068(6) 0.766(4) 0.162(4) 0.028(15) Uiso 1 d . . .
C5 C -0.1589(7) 0.4598(6) 0.3487(4) 0.0325(13) Uani 1 d . . .
C6 C -0.4523(8) 0.4543(6) 0.3647(4) 0.0307(13) Uani 1 d . . .
C7 C 0.2698(8) 0.7623(6) 0.3910(5) 0.0390(17) Uani 1 d . . .
C8 C 0.4254(8) 0.8496(6) 0.5662(6) 0.0433(18) 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
_geom_angle_publ_flag
N5 Cu1 N6 95.1(2) 1_655 . ?
N5 Cu1 N1 163.33(17) 1_655 . ?
N6 Cu1 N1 91.8(2) . . ?
N5 Cu1 N2 89.21(19) 1_655 3_565 ?
N6 Cu1 N2 160.21(18) . 3_565 ?
N1 Cu1 N2 79.39(17) . 3_565 ?
N5 Cu1 N3 100.66(18) 1_655 . ?
N6 Cu1 N3 99.1(2) . . ?
N1 Cu1 N3 93.17(18) . . ?
N2 Cu1 N3 99.08(18) 3_565 . ?
C5 N3 Cu1 166.4(6) . . ?
C6 N4 C5 125.6(5) . . ?
C6 N5 Cu1 144.8(5) . 1_455 ?
C7 N6 Cu1 166.1(5) . . ?
C7 N7 C8 123.6(6) . . ?
C1 N1 C4 116.9(5) . . ?
C1 N1 Cu1 114.2(4) . . ?
C4 N1 Cu1 128.9(4) . . ?
C1 N2 C2 116.6(5) . . ?
C1 N2 Cu1 112.3(4) . 3_565 ?
C2 N2 Cu1 131.0(4) . 3_565 ?
N3 C5 N4 173.2(6) . . ?
N5 C6 N4 171.7(6) . . ?
N6 C7 N7 173.3(7) . . ?
N8 C8 N7 174.1(8) . . ?
N1 C1 N2 125.9(5) . . ?
N1 C1 C1 116.8(6) . 3_565 ?
N2 C1 C1 117.3(6) . 3_565 ?
N2 C2 C3 121.5(6) . . ?
N2 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 116.0(6) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
N1 C4 C3 123.0(6) . . ?
N1 C4 H4 117(3) . . ?
C3 C4 H4 120(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.943(5) 1_655 ?
Cu1 N6 1.952(5) . ?
Cu1 N1 2.052(5) . ?
Cu1 N2 2.085(4) 3_565 ?
Cu1 N3 2.153(5) . ?
N3 C5 1.132(6) . ?
N4 C6 1.262(6) . ?
N4 C5 1.295(6) . ?
N5 C6 1.149(6) . ?
N5 Cu1 1.943(5) 1_455 ?
N6 C7 1.140(7) . ?
N7 C7 1.287(7) . ?
N7 C8 1.308(7) . ?
N8 C8 1.125(7) . ?
N1 C1 1.320(6) . ?
N1 C4 1.320(7) . ?
N2 C1 1.331(6) . ?
N2 C2 1.350(6) . ?
N2 Cu1 2.085(4) 3_565 ?
C1 C1 1.437(10) 3_565 ?
C2 C3 1.385(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 H4 1.00(4) . ?
