#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:56:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180217 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/03/7110326.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_7110326
loop_
_publ_author_name
'Zhang, Yuan-Zhu'
'Gao, Song'
'Sun, Hao-Ling'
'Su, Gang'
'Wang, Zhe-Ming'
'Zhang, Shi-Wei'
_publ_section_title
;
 Linking cyano-bridged ladders by azide to form a layered
 metamagnetElectronic supplementary information (ESI) available: crystal
 structure plots, more magnetic data and plots for 1 and 2. See
 http://www.rsc.org/suppdata/cc/b4/b405167j/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1906
_journal_page_last               1907
_journal_paper_doi               10.1039/b405167j
_journal_year                    2004
_chemical_formula_sum            'C32 H28 Cr2 Mn N12 O6'
_chemical_formula_weight         835.60
_chemical_name_common            Cr2Mn
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6910(15)
_cell_length_b                   15.635(3)
_cell_length_c                   15.594(3)
_cell_measurement_reflns_used    16182
_cell_measurement_temperature    293(2)
_cell_volume                     1871.5(6)
_computing_cell_refinement
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381 USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994)
MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The
Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion
4.2 for MSDOS (1990), Siemens Analytical
X-ray Instruments Inc., Madison, Wisconsin,
USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997) SHELXL97, Program
for the Refinement of Crystal Structure,
University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1997) SHELXS97, Program
for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4147
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shuttle
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0175(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                2967
_reflns_number_total             4147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405167jsup1.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1871.6(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.0000 0.5000 0.0000 0.02903(13) Uani 1 2 d S
Cr1 Cr 0.47774(4) 0.60964(2) -0.212031(19) 0.02753(11) Uani 1 1 d .
O1 O -0.0052(3) 0.60150(12) 0.09617(12) 0.0513(5) Uani 1 1 d .
O2 O 0.0160(3) 0.53935(15) 0.25875(14) 0.0722(7) Uani 1 1 d .
O3 O 0.3073(4) 0.29726(18) -0.06270(19) 0.0909(9) Uani 1 1 d .
N1 N 0.4766(3) 0.80393(15) -0.15139(14) 0.0596(6) Uani 1 1 d .
N2 N 0.1303(3) 0.63737(15) -0.33422(14) 0.0570(6) Uani 1 1 d .
N3 N 0.2311(2) 0.55714(13) -0.06286(12) 0.0440(5) Uani 1 1 d .
N4 N 0.8190(3) 0.57328(14) -0.08786(12) 0.0460(5) Uani 1 1 d .
N5 N 0.5058(2) 0.48754(12) -0.26184(11) 0.0340(4) Uani 1 1 d .
N6 N 0.6146(2) 0.63780(11) -0.31945(10) 0.0305(4) Uani 1 1 d .
C1 C 0.4749(3) 0.73449(16) -0.17210(14) 0.0372(5) Uani 1 1 d .
C2 C 0.2511(3) 0.62745(14) -0.28926(13) 0.0342(5) Uani 1 1 d .
C3 C 0.3247(3) 0.57457(14) -0.11405(13) 0.0345(5) Uani 1 1 d .
C4 C 0.7017(3) 0.58940(14) -0.13350(13) 0.0354(5) Uani 1 1 d .
C5 C 0.4557(3) 0.41289(15) -0.23071(17) 0.0469(6) Uani 1 1 d .
H5 H 0.4008 0.4122 -0.1792 0.056 Uiso 1 1 calc R
C6 C 0.4825(4) 0.33587(17) -0.27252(19) 0.0579(7) Uani 1 1 d .
H6 H 0.4467 0.2848 -0.2486 0.069 Uiso 1 1 calc R
C7 C 0.5611(4) 0.33517(17) -0.34832(19) 0.0565(7) Uani 1 1 d .
H7 H 0.5775 0.2838 -0.3768 0.068 Uiso 1 1 calc R
C8 C 0.6171(3) 0.41230(16) -0.38319(16) 0.0439(6) Uani 1 1 d .
C9 C 0.5879(3) 0.48703(14) -0.33722(13) 0.0325(5) Uani 1 1 d .
C10 C 0.6443(3) 0.56751(14) -0.36801(12) 0.0328(5) Uani 1 1 d .
C11 C 0.7257(3) 0.57301(17) -0.44601(14) 0.0417(6) Uani 1 1 d .
C12 C 0.7701(3) 0.65442(18) -0.47406(15) 0.0501(7) Uani 1 1 d .
H12 H 0.8227 0.6609 -0.5258 0.060 Uiso 1 1 calc R
C13 C 0.7371(3) 0.72323(18) -0.42666(15) 0.0493(6) Uani 1 1 d .
H13 H 0.7656 0.7775 -0.4457 0.059 Uiso 1 1 calc R
C14 C 0.6598(3) 0.71345(15) -0.34848(14) 0.0401(5) Uani 1 1 d .
H14 H 0.6395 0.7618 -0.3158 0.048 Uiso 1 1 calc R
C15 C 0.7015(3) 0.41936(19) -0.46243(17) 0.0561(7) Uani 1 1 d .
H15 H 0.7211 0.3702 -0.4939 0.067 Uiso 1 1 calc R
C16 C 0.7522(4) 0.4945(2) -0.49179(16) 0.0565(7) Uani 1 1 d .
H16 H 0.8063 0.4965 -0.5434 0.068 Uiso 1 1 calc R
HO1A H -0.104(4) 0.632(2) 0.0916(19) 0.080 Uiso 1 1 d .
HO1B H 0.012(4) 0.578(2) 0.148(2) 0.080 Uiso 1 1 d .
HO2A H -0.015(4) 0.570(2) 0.294(2) 0.080 Uiso 1 1 d .
HO2B H -0.040(4) 0.497(2) 0.273(2) 0.080 Uiso 1 1 d .
HO3A H 0.341(5) 0.262(2) -0.086(2) 0.080 Uiso 1 1 d .
HO3B H 0.230(5) 0.279(2) -0.044(2) 0.080 Uiso 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'
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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 180.00(9) . 3_565
O1 Mn1 N4 90.65(8) . 1_455
O1 Mn1 N4 89.35(8) 3_565 1_455
O1 Mn1 N4 89.35(8) . 3_665
O1 Mn1 N4 90.65(8) 3_565 3_665
N4 Mn1 N4 180.00(10) 1_455 3_665
O1 Mn1 N3 86.63(7) . 3_565
O1 Mn1 N3 93.37(7) 3_565 3_565
N4 Mn1 N3 89.52(7) 1_455 3_565
N4 Mn1 N3 90.48(7) 3_665 3_565
O1 Mn1 N3 93.37(7) . .
O1 Mn1 N3 86.63(7) 3_565 .
N4 Mn1 N3 90.48(7) 1_455 .
N4 Mn1 N3 89.52(7) 3_665 .
N3 Mn1 N3 180.00(8) 3_565 .
C1 Cr1 C3 90.61(9) . .
C1 Cr1 C4 89.43(9) . .
C3 Cr1 C4 90.77(8) . .
C1 Cr1 C2 91.38(9) . .
C3 Cr1 C2 88.17(8) . .
C4 Cr1 C2 178.67(9) . .
C1 Cr1 N5 172.86(8) . .
C3 Cr1 N5 96.32(8) . .
C4 Cr1 N5 88.79(8) . .
C2 Cr1 N5 90.53(8) . .
C1 Cr1 N6 93.36(8) . .
C3 Cr1 N6 174.05(8) . .
C4 Cr1 N6 93.69(8) . .
C2 Cr1 N6 87.32(8) . .
N5 Cr1 N6 79.86(7) . .
C3 N3 Mn1 160.55(18) . .
C4 N4 Mn1 160.55(19) . 1_655
C5 N5 C9 117.90(19) . .
C5 N5 Cr1 129.10(16) . .
C9 N5 Cr1 113.00(13) . .
C14 N6 C10 118.39(18) . .
C14 N6 Cr1 128.50(15) . .
C10 N6 Cr1 112.81(13) . .
N1 C1 Cr1 178.2(2) . .
N2 C2 Cr1 177.5(2) . .
N3 C3 Cr1 175.7(2) . .
N4 C4 Cr1 175.0(2) . .
N5 C5 C6 122.3(2) . .
C7 C6 C5 120.1(2) . .
C6 C7 C8 119.6(2) . .
C9 C8 C7 117.2(2) . .
C9 C8 C15 118.3(2) . .
C7 C8 C15 124.5(2) . .
N5 C9 C8 122.9(2) . .
N5 C9 C10 116.81(18) . .
C8 C9 C10 120.3(2) . .
N6 C10 C11 122.1(2) . .
N6 C10 C9 117.41(18) . .
C11 C10 C9 120.5(2) . .
C12 C11 C10 117.3(2) . .
C12 C11 C16 125.2(2) . .
C10 C11 C16 117.5(2) . .
C13 C12 C11 120.1(2) . .
C12 C13 C14 120.0(2) . .
N6 C14 C13 122.2(2) . .
C16 C15 C8 121.5(2) . .
C15 C16 C11 122.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1855(17) .
Mn1 O1 2.1855(17) 3_565
Mn1 N4 2.212(2) 1_455
Mn1 N4 2.212(2) 3_665
Mn1 N3 2.2663(19) 3_565
Mn1 N3 2.2663(19) .
Cr1 C1 2.049(2) .
Cr1 C3 2.060(2) .
Cr1 C4 2.075(2) .
Cr1 C2 2.075(2) .
Cr1 N5 2.0772(19) .
Cr1 N6 2.0803(17) .
N1 C1 1.133(3) .
N2 C2 1.139(3) .
N3 C3 1.140(3) .
N4 C4 1.142(3) .
N4 Mn1 2.212(2) 1_655
N5 C5 1.330(3) .
N5 C9 1.369(3) .
N6 C14 1.321(3) .
N6 C10 1.362(3) .
C5 C6 1.391(4) .
C6 C7 1.361(4) .
C7 C8 1.402(4) .
C8 C9 1.396(3) .
C8 C15 1.435(4) .
C9 C10 1.424(3) .
C10 C11 1.405(3) .
C11 C12 1.395(4) .
C11 C16 1.440(4) .
C12 C13 1.339(4) .
C13 C14 1.398(3) .
C15 C16 1.329(4) .
