#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:00:00 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178928 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/57/4115788.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_4115788
loop_
_publ_author_name
'Hui-Zhong Kou'
'Song Gao'
'Jing Zhang'
'Ge-Hui Wen'
'Gang Su'
'R. K. Zheng'
'X. X. Zhang'
_publ_section_title
;
 Unexpected Assembly of a Unique Cyano-Bridged Three-Dimensional Cu3Cr2
 Ferromagnet
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11809
_journal_page_last               11810
_journal_paper_doi               10.1021/ja016656p
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C20 H28 Cr2 Cu3 N16 O2'
_chemical_formula_weight         819.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 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                 94.401(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.1843(3)
_cell_length_b                   7.5210(3)
_cell_length_c                   14.4763(5)
_cell_measurement_temperature    293(2)
_cell_volume                     779.89(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16510
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       flake
_exptl_crystal_F_000             411
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.203
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+1.5660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                1798
_reflns_number_total             2246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016656p_s2.cif
_cod_data_source_block           Cu3Cr2
_cod_database_code               4115788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, 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
Cu1 Cu 0.33877(8) 0.0000 0.32503(4) 0.03136(17) Uani 1 2 d S
Cu2 Cu -0.5000 0.5000 0.0000 0.02530(19) Uani 1 4 d S
Cr1 Cr 0.0000 0.5000 0.5000 0.0230(2) Uani 1 4 d S
Cr2 Cr 0.0000 0.0000 0.0000 0.0174(2) Uani 1 4 d S
C3 C -0.1898(9) 0.5000 0.3853(4) 0.0502(15) Uani 1 2 d S
N1 N 0.1492(6) 0.0000 0.2131(3) 0.0388(10) Uani 1 2 d S
C1 C 0.0838(6) 0.0000 0.1386(3) 0.0251(9) Uani 1 2 d S
N2 N -0.3054(4) 0.3093(4) 0.0187(2) 0.0301(6) Uani 1 1 d .
C4 C 0.1478(5) 0.3069(4) 0.4374(2) 0.0323(7) Uani 1 1 d .
C2 C -0.1972(4) 0.1978(4) 0.0163(2) 0.0226(6) Uani 1 1 d .
N4 N 0.2263(6) 0.1983(5) 0.4012(3) 0.0538(9) Uani 1 1 d .
O2 O -0.5452(8) 0.5000 0.1619(3) 0.0846(19) Uani 1 2 d S
N3 N -0.2898(13) 0.5000 0.3212(6) 0.104(3) Uani 1 2 d S
C5 C 0.7419(9) 0.0000 0.3496(6) 0.073(2) Uani 1 2 d S
H5A H 0.8517 -0.0750 0.3493 0.087 Uiso 0.50 1 calc PR
H5B H 0.7700 0.0977 0.3921 0.087 Uiso 0.50 1 calc PR
C6 C 0.6930(12) 0.0697(15) 0.2557(7) 0.066(3) Uani 0.50 1 d P
H6A H 0.7821 0.1599 0.2405 0.080 Uiso 0.50 1 calc PR
H6B H 0.6953 -0.0254 0.2105 0.080 Uiso 0.50 1 calc PR
N6 N 0.5077(10) 0.1454(14) 0.2544(7) 0.075(3) Uani 0.50 1 d P
H6C H 0.4597 0.1546 0.1953 0.090 Uiso 0.50 1 calc PR
H6D H 0.5153 0.2555 0.2786 0.090 Uiso 0.50 1 calc PR
C7 C -0.8775(12) 0.5000 0.1797(6) 0.074(2) Uani 1 2 d S
H7A H -0.9651 0.4420 0.2165 0.111 Uiso 0.50 1 calc PR
H7B H -0.9087 0.4746 0.1154 0.111 Uiso 0.50 1 calc PR
H7C H -0.8822 0.6261 0.1896 0.111 Uiso 0.50 1 calc PR
C8 C -0.6897(18) 0.4351(16) 0.2065(8) 0.084(4) Uani 0.50 1 d P
H8A H -0.6637 0.4588 0.2720 0.101 Uiso 0.50 1 calc PR
H8B H -0.6908 0.3070 0.1988 0.101 Uiso 0.50 1 calc PR
N5 N 0.5864(10) -0.1019(11) 0.3793(5) 0.0569(19) Uani 0.50 1 d P
H5C H 0.5892 -0.1005 0.4416 0.068 Uiso 0.50 1 calc PR
H5D H 0.5967 -0.2157 0.3611 0.068 Uiso 0.50 1 calc PR
H200 H -0.4181 0.5001 0.2184 0.08(3) Uiso 1 2 d SR
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
N6 Cu1 N6 67.2(6) . 4
N6 Cu1 N1 89.3(3) . .
N6 Cu1 N1 89.3(3) 4 .
N6 Cu1 N5 55.9(4) . 4
N6 Cu1 N5 81.7(3) 4 4
N1 Cu1 N5 144.9(3) . 4
N6 Cu1 N5 81.7(3) . .
N6 Cu1 N5 55.9(4) 4 .
N1 Cu1 N5 144.9(3) . .
N5 Cu1 N5 44.2(5) 4 .
N6 Cu1 N4 99.1(3) . .
N6 Cu1 N4 163.9(3) 4 .
N1 Cu1 N4 99.23(15) . .
N5 Cu1 N4 83.6(2) 4 .
N5 Cu1 N4 115.7(3) . .
N6 Cu1 N4 163.9(3) . 4
N6 Cu1 N4 99.1(3) 4 4
N1 Cu1 N4 99.23(15) . 4
N5 Cu1 N4 115.7(3) 4 4
N5 Cu1 N4 83.6(2) . 4
N4 Cu1 N4 93.0(2) . 4
N2 Cu2 N2 180.00(16) 4_565 2_455
N2 Cu2 N2 91.25(15) 4_565 .
N2 Cu2 N2 88.75(15) 2_455 .
N2 Cu2 N2 88.75(15) 4_565 3_465
N2 Cu2 N2 91.25(15) 2_455 3_465
N2 Cu2 N2 180.0 . 3_465
N2 Cu2 O2 89.25(12) 4_565 3_465
N2 Cu2 O2 90.75(12) 2_455 3_465
N2 Cu2 O2 89.25(12) . 3_465
N2 Cu2 O2 90.75(12) 3_465 3_465
N2 Cu2 O2 90.75(12) 4_565 .
N2 Cu2 O2 89.25(12) 2_455 .
N2 Cu2 O2 90.75(12) . .
N2 Cu2 O2 89.25(12) 3_465 .
O2 Cu2 O2 180.0 3_465 .
C4 Cr1 C4 90.17(19) 4_565 .
C4 Cr1 C4 180.00(13) 4_565 2_556
C4 Cr1 C4 89.83(19) . 2_556
C4 Cr1 C4 89.83(19) 4_565 3_566
C4 Cr1 C4 180.00(16) . 3_566
C4 Cr1 C4 90.17(19) 2_556 3_566
C4 Cr1 C3 91.32(18) 4_565 3_566
C4 Cr1 C3 91.32(18) . 3_566
C4 Cr1 C3 88.68(18) 2_556 3_566
C4 Cr1 C3 88.68(18) 3_566 3_566
C4 Cr1 C3 88.68(18) 4_565 .
C4 Cr1 C3 88.68(18) . .
C4 Cr1 C3 91.32(18) 2_556 .
C4 Cr1 C3 91.32(18) 3_566 .
C3 Cr1 C3 180.000(1) 3_566 .
C1 Cr2 C1 180.00(7) 3 .
C1 Cr2 C2 87.67(12) 3 4
C1 Cr2 C2 92.33(12) . 4
C1 Cr2 C2 92.33(12) 3 2
C1 Cr2 C2 87.67(12) . 2
C2 Cr2 C2 180.0 4 2
C1 Cr2 C2 92.33(12) 3 3
C1 Cr2 C2 87.67(12) . 3
C2 Cr2 C2 88.68(16) 4 3
C2 Cr2 C2 91.32(16) 2 3
C1 Cr2 C2 87.67(12) 3 .
C1 Cr2 C2 92.33(12) . .
C2 Cr2 C2 91.32(16) 4 .
C2 Cr2 C2 88.68(16) 2 .
C2 Cr2 C2 180.00(11) 3 .
N3 C3 Cr1 178.2(8) . .
C1 N1 Cu1 162.3(4) . .
N1 C1 Cr2 172.8(4) . .
C2 N2 Cu2 170.4(3) . .
N4 C4 Cr1 178.4(4) . .
N2 C2 Cr2 175.2(3) . .
C4 N4 Cu1 173.0(4) . .
C8 O2 Cu2 129.3(6) . .
N5 C5 C6 109.1(6) . .
N6 C6 C5 107.9(7) . .
C6 N6 Cu1 112.1(6) . .
O2 C8 C7 118.7(9) . .
C5 N5 Cu1 110.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 1.976(7) .
Cu1 N6 1.976(7) 4
Cu1 N1 2.035(4) .
Cu1 N5 2.039(7) 4
Cu1 N5 2.039(7) .
Cu1 N4 2.057(3) .
Cu1 N4 2.057(3) 4
Cu2 N2 2.007(3) 4_565
Cu2 N2 2.007(3) 2_455
Cu2 N2 2.007(3) .
Cu2 N2 2.007(3) 3_465
Cu2 O2 2.390(5) 3_465
Cu2 O2 2.390(5) .
Cr1 C4 2.051(3) 4_565
Cr1 C4 2.051(3) .
Cr1 C4 2.051(3) 2_556
Cr1 C4 2.051(3) 3_566
Cr1 C3 2.066(6) 3_566
Cr1 C3 2.066(6) .
Cr2 C1 2.050(4) 3
Cr2 C1 2.050(4) .
Cr2 C2 2.080(3) 4
Cr2 C2 2.080(3) 2
Cr2 C2 2.080(3) 3
Cr2 C2 2.080(3) .
C3 N3 1.129(8) .
N1 C1 1.143(6) .
N2 C2 1.146(4) .
C4 N4 1.142(5) .
O2 C8 1.355(11) .
C5 N5 1.447(9) .
C5 C6 1.473(12) .
C6 N6 1.446(11) .
C7 C8 1.459(14) .
