#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:57:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179872 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/68/7016809.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_7016809
loop_
_publ_author_name
'Li, Huijun'
'Yao, Hongchang'
'Zhang, Erpeng'
'Jia, Yanyuan'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Crystal structures and magnetism of infinite alternating chains
 arranged by paddle-wheel dinuclear copper and mononuclear copper
 units.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9388
_journal_page_last               9393
_journal_paper_doi               10.1039/c1dt10822k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C24 H40 Cu3 N6 O26'
_chemical_formula_weight         1019.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 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                 105.079(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.65(3)
_cell_length_b                   11.709(16)
_cell_length_c                   12.626(17)
_cell_measurement_reflns_used    1850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.42
_cell_volume                     3376(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15791
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.8049
_exptl_absorpt_correction_T_min  0.5657
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1042
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_platon_squeeze_details
;
;
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         4383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1283P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                2206
_reflns_number_total             4383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10822k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7016809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu2 Cu 0.01353(3) 0.0000 0.90544(6) 0.0472(3) Uani 1 2 d S
Cu1 Cu 0.0000 0.0000 0.5000 0.1043(7) Uani 1 4 d S
O1 O 0.02711(17) 0.0000 0.7474(4) 0.0615(12) Uani 1 2 d S
O2 O 0.0718(2) 0.0000 0.6144(4) 0.103(2) Uani 1 2 d S
O3 O 0.42989(13) 0.3806(3) 1.0258(3) 0.0626(8) Uani 1 1 d .
O4 O 0.45223(13) 0.3819(3) 0.8666(3) 0.0667(9) Uani 1 1 d .
O5 O 0.23986(14) 0.1935(3) 0.8338(4) 0.0851(12) Uani 1 1 d .
O6 O 0.3977(2) 0.0000 1.0276(5) 0.0932(19) Uani 1 2 d S
O7 O 0.3351(10) 0.0000 0.6867(18) 0.200(9) Uani 0.50 2 d SP
O8 O 0.2657(8) 0.5000 0.8505(16) 0.181(8) Uani 0.50 2 d SP
O9 O 0.5090(9) 0.2166(17) 0.7261(15) 0.261(10) Uani 0.50 1 d P
N1 N 0.23850(18) 0.0000 0.8288(5) 0.0549(14) Uani 1 2 d S
N2 N 0.31917(14) 0.1000(3) 0.9352(3) 0.0553(10) Uani 1 1 d .
C1 C 0.0730(3) 0.0000 0.7133(6) 0.0609(17) Uani 1 2 d S
C2 C 0.1317(2) 0.0000 0.7967(5) 0.0616(18) Uani 1 2 d S
H2A H 0.1345 0.0670 0.8431 0.074 Uiso 0.50 1 calc PR
H2B H 0.1345 -0.0670 0.8431 0.074 Uiso 0.50 1 calc PR
C3 C 0.1819(2) 0.0000 0.7446(5) 0.0595(17) Uani 1 2 d S
H3A H 0.1795 -0.0670 0.6985 0.071 Uiso 0.50 1 calc PR
H3B H 0.1795 0.0670 0.6985 0.071 Uiso 0.50 1 calc PR
C4 C 0.26391(17) 0.1046(4) 0.8636(4) 0.0572(12) Uani 1 1 d .
C5 C 0.3486(2) 0.0000 0.9709(6) 0.0611(18) Uani 1 2 d S
C6 C 0.3495(2) 0.2086(4) 0.9713(4) 0.0636(13) Uani 1 1 d .
H6A H 0.3758 0.1992 1.0438 0.076 Uiso 1 1 calc R
H6B H 0.3209 0.2667 0.9759 0.076 Uiso 1 1 calc R
C7 C 0.3837(2) 0.2465(4) 0.8921(4) 0.0672(13) Uani 1 1 d .
H7A H 0.3562 0.2679 0.8236 0.081 Uiso 1 1 calc R
H7B H 0.4061 0.1820 0.8770 0.081 Uiso 1 1 calc R
C8 C 0.42502(17) 0.3451(4) 0.9305(4) 0.0532(11) Uani 1 1 d .
O10 O 0.0000 0.1627(10) 0.5000 0.350(12) Uani 1 2 d S
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'
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
O4 Cu2 O4 89.1(2) 3_445 8_455
O4 Cu2 O3 167.73(14) 3_445 7_557
O4 Cu2 O3 89.05(18) 8_455 7_557
O4 Cu2 O3 89.05(18) 3_445 4_547
O4 Cu2 O3 167.73(14) 8_455 4_547
O3 Cu2 O3 90.2(2) 7_557 4_547
O4 Cu2 O1 92.75(14) 3_445 .
O4 Cu2 O1 92.75(14) 8_455 .
O3 Cu2 O1 99.46(14) 7_557 .
O3 Cu2 O1 99.46(14) 4_547 .
O4 Cu2 Cu2 83.62(11) 3_445 5_557
O4 Cu2 Cu2 83.62(11) 8_455 5_557
O3 Cu2 Cu2 84.12(12) 7_557 5_557
O3 Cu2 Cu2 84.12(12) 4_547 5_557
O1 Cu2 Cu2 174.88(12) . 5_557
O10 Cu1 O10 180 5_556 .
O10 Cu1 O2 90 5_556 5_556
O10 Cu1 O2 90 . 5_556
O10 Cu1 O2 90 5_556 .
O10 Cu1 O2 90 . .
O2 Cu1 O2 180 5_556 .
C1 O1 Cu2 132.7(4) . .
C1 O2 Cu1 122.7(5) . .
C8 O3 Cu2 122.8(3) . 7_557
C8 O4 Cu2 123.9(3) . 3
C4 N1 C4 124.4(5) . 6
C4 N1 C3 117.8(3) . .
C4 N1 C3 117.8(3) 6 .
C5 N2 C4 124.0(4) . .
C5 N2 C6 118.0(4) . .
C4 N2 C6 118.0(3) . .
O2 C1 O1 123.0(6) . .
O2 C1 C2 118.6(6) . .
O1 C1 C2 118.4(6) . .
C3 C2 C1 112.5(6) . .
N1 C3 C2 110.9(5) . .
O5 C4 N2 122.0(4) . .
O5 C4 N1 122.5(4) . .
N2 C4 N1 115.5(4) . .
O6 C5 N2 121.7(2) . 6
O6 C5 N2 121.7(2) . .
N2 C5 N2 116.5(5) 6 .
N2 C6 C7 110.5(4) . .
C6 C7 C8 115.2(4) . .
O4 C8 O3 125.5(4) . .
O4 C8 C7 117.5(5) . .
O3 C8 C7 117.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 O4 1.971(4) 3_445
Cu2 O4 1.971(4) 8_455
Cu2 O3 1.973(3) 7_557
Cu2 O3 1.973(3) 4_547
Cu2 O1 2.102(5) .
Cu2 Cu2 2.628(4) 5_557
Cu1 O10 1.905(12) 5_556
Cu1 O10 1.905(12) .
Cu1 O2 1.921(5) 5_556
Cu1 O2 1.921(5) .
O1 C1 1.267(8) .
O2 C1 1.242(8) .
O3 C8 1.249(6) .
O3 Cu2 1.973(3) 7_557
O4 C8 1.234(6) .
O4 Cu2 1.971(4) 3
O5 C4 1.199(5) .
O6 C5 1.195(7) .
N1 C4 1.385(5) .
N1 C4 1.385(5) 6
N1 C3 1.476(7) .
N2 C5 1.377(5) .
N2 C4 1.383(5) .
N2 C6 1.473(5) .
C1 C2 1.509(8) .
C2 C3 1.501(9) .
C5 N2 1.377(5) 6
C6 C7 1.508(7) .
C7 C8 1.509(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.530 -0.030 0.482 1472 191 ' '
