#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/23/7102370.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_7102370
loop_
_publ_author_name
'McManus, Gregory J'
'Wang, Zhenqiang'
'Beauchamp, Derek A'
'Zaworotko, Michael J'
_publ_section_title
;
 A novel metal-organic ternary topology constructed from triangular,
 square and tetrahedral molecular building blocks.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5212
_journal_page_last               5213
_journal_paper_doi               10.1039/b712905j
_journal_year                    2007
_chemical_formula_sum            'C21 H30 Cu2 N3 O15.5'
_chemical_formula_weight         699.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.669(7)
_cell_length_b                   16.833(8)
_cell_length_c                   24.743(11)
_cell_measurement_temperature    298(2)
_cell_volume                     6109(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1695
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14695
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00107(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1031P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1883
_reflns_number_gt                1283
_reflns_number_total             2787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712905j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Ibam
_cod_original_formula_sum        'C21 H30 Cu2 N3 O15.50'
_cod_database_code               7102370
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+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, 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
O13 O -0.3872(3) 0.2927(3) 0.2900(2) 0.0501(16) Uani 1 1 d .
C19 C -0.3514(6) 0.3389(6) 0.3227(4) 0.060(3) Uani 1 1 d .
O12 O -0.1170(4) 0.4739(3) 0.4452(2) 0.0559(17) Uani 1 1 d .
Cu1 Cu 0.07280(8) 0.45242(8) 0.5000 0.0326(4) Uani 1 2 d S
Cu2 Cu 0.0000 0.19400(9) 0.2500 0.0474(5) Uani 1 2 d S
N11 N -0.0756(4) 0.1707(4) 0.3178(2) 0.0395(16) Uani 1 1 d .
H11A H -0.1166 0.1326 0.3099 0.047 Uiso 1 1 calc R
H11B H -0.0384 0.1515 0.3436 0.047 Uiso 1 1 calc R
O11 O 0.0030(4) 0.3949(3) 0.4446(2) 0.0586(17) Uani 1 1 d .
O14 O -0.3910(5) 0.3983(5) 0.3410(4) 0.154(4) Uani 1 1 d .
C11 C -0.1221(5) 0.3591(5) 0.3910(3) 0.0362(19) Uani 1 1 d .
C12 C -0.0794(5) 0.2908(5) 0.3725(3) 0.042(2) Uani 1 1 d .
H12 H -0.0200 0.2802 0.3834 0.050 Uiso 1 1 calc R
C13 C -0.1226(5) 0.2385(5) 0.3385(3) 0.039(2) Uani 1 1 d .
C14 C -0.2118(5) 0.2526(5) 0.3232(3) 0.039(2) Uani 1 1 d .
H14 H -0.2422 0.2162 0.3014 0.047 Uiso 1 1 calc R
C15 C -0.2561(5) 0.3210(5) 0.3405(3) 0.044(2) Uani 1 1 d .
C16 C -0.2113(5) 0.3744(5) 0.3751(3) 0.048(2) Uani 1 1 d .
H16 H -0.2412 0.4197 0.3873 0.057 Uiso 1 1 calc R
C18 C -0.0756(5) 0.4145(5) 0.4297(3) 0.042(2) Uani 1 1 d .
N21 N 0.1865(7) 0.3739(6) 0.5000 0.049(3) Uani 1 2 d S
C21 C 0.2716(10) 0.4019(11) 0.5000 0.112(6) Uani 1 2 d S
H21 H 0.2802 0.4566 0.5000 0.134 Uiso 1 2 calc SR
C22 C 0.3462(13) 0.3541(15) 0.5000 0.139(9) Uani 1 2 d S
H22 H 0.4048 0.3752 0.5000 0.167 Uiso 1 2 calc SR
C23 C 0.3315(14) 0.2715(16) 0.5000 0.112(8) Uani 1 2 d S
H23 H 0.3811 0.2370 0.5000 0.135 Uiso 1 2 calc SR
C24 C 0.2512(16) 0.2436(12) 0.5000 0.115(7) Uani 1 2 d S
H24 H 0.2410 0.1890 0.5000 0.138 Uiso 1 2 calc SR
C25 C 0.1777(11) 0.2977(11) 0.5000 0.086(5) Uani 1 2 d S
H25 H 0.1189 0.2770 0.5000 0.103 Uiso 1 2 calc SR
O31 O 0.0000 0.3313(6) 0.2500 0.110(4) Uani 1 2 d S
H31A H 0.0471 0.3589 0.2667 0.132 Uiso 0.50 1 calc PR
H31B H -0.0471 0.3589 0.2333 0.132 Uiso 0.50 1 calc PR
O1S O 0.7928(6) 0.0374(4) 0.2998(3) 0.114(3) Uani 1 1 d .
O2S O 0.0000 0.0000 0.2500 0.253(15) Uani 1 4 d S
O3S O 0.1104(9) 0.4239(9) 0.3314(5) 0.266(9) Uani 1 1 d .
O4S O 0.0661(9) 0.0595(10) 0.4444(5) 0.275(8) Uani 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'
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
C19 O13 Cu2 128.5(6) . 13_455
O13 C19 O14 123.1(8) . .
O13 C19 C15 117.6(8) . .
O14 C19 C15 119.4(8) . .
C18 O12 Cu1 124.8(5) . 9_566
O12 Cu1 O12 88.2(4) 9_566 2_565
O12 Cu1 O11 166.4(2) 9_566 .
O12 Cu1 O11 90.1(2) 2_565 .
O12 Cu1 O11 90.1(2) 9_566 10_556
O12 Cu1 O11 166.4(2) 2_565 10_556
O11 Cu1 O11 88.4(4) . 10_556
O12 Cu1 N21 97.8(3) 9_566 .
O12 Cu1 N21 97.8(3) 2_565 .
O11 Cu1 N21 95.8(3) . .
O11 Cu1 N21 95.8(3) 10_556 .
O12 Cu1 Cu1 83.33(18) 9_566 9_566
O12 Cu1 Cu1 83.33(18) 2_565 9_566
O11 Cu1 Cu1 83.06(16) . 9_566
O11 Cu1 Cu1 83.06(16) 10_556 9_566
N21 Cu1 Cu1 178.5(3) . 9_566
O13 Cu2 O13 166.7(4) 11_665 13_455
O13 Cu2 N11 93.8(2) 11_665 .
O13 Cu2 N11 88.8(2) 13_455 .
O13 Cu2 N11 88.8(2) 11_665 7_445
O13 Cu2 N11 93.8(2) 13_455 7_445
N11 Cu2 N11 157.9(4) . 7_445
O13 Cu2 O31 83.37(18) 11_665 .
O13 Cu2 O31 83.37(18) 13_455 .
N11 Cu2 O31 101.06(18) . .
N11 Cu2 O31 101.06(18) 7_445 .
C13 N11 Cu2 113.7(5) . .
C13 N11 H11A 108.8 . .
Cu2 N11 H11A 108.8 . .
C13 N11 H11B 108.8 . .
Cu2 N11 H11B 108.8 . .
H11A N11 H11B 107.7 . .
C18 O11 Cu1 123.6(5) . .
C12 C11 C16 119.0(7) . .
C12 C11 C18 121.4(7) . .
C16 C11 C18 119.6(7) . .
C13 C12 C11 121.7(7) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C14 119.6(7) . .
C12 C13 N11 120.7(7) . .
C14 C13 N11 119.7(7) . .
C13 C14 C15 120.0(7) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 120.0(7) . .
C14 C15 C19 120.8(7) . .
C16 C15 C19 119.2(7) . .
C11 C16 C15 119.6(7) . .
C11 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
O12 C18 O11 125.1(7) . .
O12 C18 C11 118.6(7) . .
O11 C18 C11 116.2(8) . .
C25 N21 C21 116.4(13) . .
C25 N21 Cu1 122.7(10) . .
C21 N21 Cu1 120.9(10) . .
N21 C21 C22 123.1(17) . .
N21 C21 H21 118.5 . .
C22 C21 H21 118.5 . .
C21 C22 C23 117.4(19) . .
C21 C22 H22 121.3 . .
C23 C22 H22 121.3 . .
C24 C23 C22 121(2) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 118(2) . .
C23 C24 H24 121.0 . .
C25 C24 H24 121.0 . .
N21 C25 C24 124.5(16) . .
N21 C25 H25 117.8 . .
C24 C25 H25 117.8 . .
Cu2 O31 H31A 120.0 . .
Cu2 O31 H31B 120.0 . .
H31A O31 H31B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O13 C19 1.239(9) .
O13 Cu2 1.940(5) 13_455
C19 O14 1.242(10) .
C19 C15 1.496(10) .
O12 C18 1.230(9) .
O12 Cu1 1.948(5) 9_566
Cu1 O12 1.948(5) 9_566
Cu1 O12 1.948(5) 2_565
Cu1 O11 1.965(5) .
Cu1 O11 1.965(5) 10_556
Cu1 N21 2.128(10) .
Cu1 Cu1 2.670(3) 9_566
Cu2 O13 1.940(5) 11_665
Cu2 O13 1.940(5) 13_455
Cu2 N11 2.048(6) .
Cu2 N11 2.048(6) 7_445
Cu2 O31 2.311(11) .
N11 C13 1.429(9) .
N11 H11A 0.9000 .
N11 H11B 0.9000 .
O11 C18 1.255(9) .
C11 C12 1.387(10) .
C11 C16 1.391(9) .
C11 C18 1.501(10) .
C12 C13 1.373(10) .
C12 H12 0.9300 .
C13 C14 1.384(9) .
C14 C15 1.391(10) .
C14 H14 0.9300 .
C15 C16 1.404(10) .
C16 H16 0.9300 .
N21 C25 1.288(17) .
N21 C21 1.334(16) .
C21 C22 1.36(2) .
C21 H21 0.9300 .
C22 C23 1.41(3) .
C22 H22 0.9300 .
C23 C24 1.27(2) .
C23 H23 0.9300 .
C24 C25 1.41(2) .
C24 H24 0.9300 .
C25 H25 0.9300 .
O31 H31A 0.9300 .
O31 H31B 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Cu2 O13 C19 O14 11.0(15) 13_455
Cu2 O13 C19 C15 -169.3(6) 13_455
O13 Cu2 N11 C13 96.9(5) 11_665
O13 Cu2 N11 C13 -70.1(5) 13_455
N11 Cu2 N11 C13 -167.1(5) 7_445
O31 Cu2 N11 C13 12.9(5) .
O12 Cu1 O11 C18 -2.6(15) 9_566
O12 Cu1 O11 C18 -85.3(6) 2_565
O11 Cu1 O11 C18 81.2(7) 10_556
N21 Cu1 O11 C18 176.9(6) .
Cu1 Cu1 O11 C18 -2.0(6) 9_566
C16 C11 C12 C13 0.7(11) .
C18 C11 C12 C13 177.8(7) .
C11 C12 C13 C14 -1.8(11) .
C11 C12 C13 N11 176.8(7) .
Cu2 N11 C13 C12 -84.5(7) .
Cu2 N11 C13 C14 94.1(7) .
C12 C13 C14 C15 2.6(11) .
N11 C13 C14 C15 -176.0(7) .
C13 C14 C15 C16 -2.3(12) .
C13 C14 C15 C19 177.6(8) .
O13 C19 C15 C14 -3.5(13) .
O14 C19 C15 C14 176.2(10) .
O13 C19 C15 C16 176.4(8) .
O14 C19 C15 C16 -3.9(14) .
C12 C11 C16 C15 -0.4(11) .
C18 C11 C16 C15 -177.6(7) .
C14 C15 C16 C11 1.2(12) .
C19 C15 C16 C11 -178.7(8) .
Cu1 O12 C18 O11 -4.0(12) 9_566
Cu1 O12 C18 C11 174.3(5) 9_566
Cu1 O11 C18 O12 4.2(12) .
Cu1 O11 C18 C11 -174.2(5) .
C12 C11 C18 O12 -179.4(7) .
C16 C11 C18 O12 -2.2(11) .
C12 C11 C18 O11 -0.9(11) .
C16 C11 C18 O11 176.3(7) .
O12 Cu1 N21 C25 135.41(18) 9_566
O12 Cu1 N21 C25 -135.41(18) 2_565
O11 Cu1 N21 C25 -44.47(18) .
O11 Cu1 N21 C25 44.47(18) 10_556
Cu1 Cu1 N21 C25 0.0 9_566
O12 Cu1 N21 C21 -44.59(18) 9_566
O12 Cu1 N21 C21 44.59(18) 2_565
O11 Cu1 N21 C21 135.53(18) .
O11 Cu1 N21 C21 -135.53(18) 10_556
Cu1 Cu1 N21 C21 180.0 9_566
C25 N21 C21 C22 0.0 .
Cu1 N21 C21 C22 180.0 .
N21 C21 C22 C23 0.0 .
C21 C22 C23 C24 0.0 .
C22 C23 C24 C25 0.0 .
C21 N21 C25 C24 0.0 .
Cu1 N21 C25 C24 180.0 .
C23 C24 C25 N21 0.0 .
