#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:53:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180101 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/47/7054780.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_7054780
loop_
_publ_author_name
'Massoud, Salah S.'
'Louka, Febee R.'
'Al-Hasan, Mustafa A.'
'Vicente, Ramon'
'Mautner, Franz A.'
_publ_section_title
;
 Magneto-structural properties of carbonato-bridged copper(ii) complexes:
 fixation of atmospheric CO2
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              5944
_journal_paper_doi               10.1039/C5NJ00285K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C52 H69 Cl3 Cu3 N9 O18, Cl O4'
_chemical_formula_sum            'C52 H69 Cl4 Cu3 N9 O22'
_chemical_formula_weight         1504.61
_chemical_name_common            '[Cu3(L)(CO3)(ClO4)3](ClO4)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record
;
2015-01-30 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.6062(18)
_cell_length_b                   18.6062(18)
_cell_length_c                   30.69(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.50
_cell_volume                     9201(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω-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  0.0663
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21618
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.7734
_exptl_absorpt_correction_T_min  0.6682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4650
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0770
_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)+(0.0738P)²+123.2831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1849
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                3366
_reflns_number_total             3733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00285k2.cif
_cod_data_source_block           s2682b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 7054780--7054781.cif.
;
_cod_original_cell_volume        9201(11)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7054780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.75043(2) 0.49850(3) 0.076797(14) 0.01890(12) Uani 1 d . . .
Cl1 Cl 0.65035(6) 0.61966(7) 0.07212(4) 0.0373(3) Uani 1 d . . .
O1 O 0.64727(14) 0.39042(14) 0.07795(8) 0.0188(6) Uani 1 d . . .
N1 N 0.76381(18) 0.50142(18) 0.14196(11) 0.0228(8) Uani 1 d . . .
N3 N 0.73609(18) 0.51570(19) 0.01412(10) 0.0241(8) Uani 1 d . . .
N2 N 0.86711(18) 0.58905(19) 0.06378(11) 0.0235(8) Uani 1 d . . .
O2 O 0.62283(17) 0.66164(18) 0.10024(11) 0.0363(8) Uani 1 d . . .
O5 O 0.70172(18) 0.59589(18) 0.09600(10) 0.0380(8) Uani 1 d . . .
C5 C 0.8362(2) 0.5378(2) 0.16367(13) 0.0262(9) Uani 1 d . . .
C15 C 0.6667 0.3333 0.07829(19) 0.0159(13) Uani 1 d S . .
C10 C 0.7914(2) 0.5921(2) 0.00011(13) 0.0267(9) Uani 1 d . . .
C11 C 0.7840(2) 0.6212(3) -0.04089(14) 0.0337(10) Uani 1 d . . .
O3 O 0.7043(2) 0.6794(2) 0.03909(11) 0.045(3) Uani 1 d . . .
C9 C 0.8587(2) 0.6437(2) 0.03196(13) 0.0275(10) Uani 1 d . . .
H9A H 0.9118 0.6772 0.0163 0.033 Uiso 1 calc R . .
H9B H 0.8449 0.6821 0.0473 0.033 Uiso 1 calc R . .
C8 C 0.9115(2) 0.5508(3) 0.04239(14) 0.0309(10) Uani 1 d . . .
H8A H 0.9698 0.5932 0.0379 0.046 Uiso 1 calc R . .
H8B H 0.8856 0.5275 0.0142 0.046 Uiso 1 calc R . .
H8C H 0.9085 0.5066 0.0610 0.046 Uiso 1 calc R . .
C1 C 0.6917(3) 0.4608(2) 0.21046(14) 0.0305(11) Uani 1 d . . .
H1 H 0.6405 0.4343 0.2258 0.037 Uiso 1 calc R . .
C2 C 0.6930(2) 0.4647(2) 0.16560(13) 0.0245(9) Uani 1 d . . .
H2 H 0.6415 0.4405 0.1505 0.029 Uiso 1 calc R . .
C4 C 0.8382(3) 0.5350(2) 0.20900(13) 0.0301(10) Uani 1 d . . .
H4 H 0.8900 0.5604 0.2238 0.036 Uiso 1 calc R . .
O4 O 0.5869(2) 0.5540(2) 0.05026(14) 0.0553(11) Uani 1 d . . .
C3 C 0.7655(3) 0.4956(2) 0.23253(14) 0.0333(11) Uani 1 d . . .
H3 H 0.7666 0.4927 0.2634 0.040 Uiso 1 calc R . .
C14 C 0.6720(2) 0.4666(3) -0.01111(14) 0.0315(11) Uani 1 d . . .
H14 H 0.6323 0.4136 -0.0003 0.038 Uiso 1 calc R . .
C13 C 0.6603(3) 0.4888(3) -0.05215(14) 0.0404(12) Uani 1 d . . .
C7 C 0.9126(3) 0.6377(3) 0.10236(15) 0.0332(11) Uani 1 d . . .
H7A H 0.8854 0.6683 0.1134 0.040 Uiso 1 calc R . .
H7B H 0.9699 0.6791 0.0937 0.040 Uiso 1 calc R . .
C12 C 0.7188(2) 0.5670(3) -0.06662(13) 0.0385(11) Uani 1 d . . .
C6 C 0.9159(2) 0.5835(3) 0.13902(15) 0.0347(11) Uani 1 d . . .
H6A H 0.9296 0.5429 0.1264 0.042 Uiso 1 calc R . .
H6B H 0.9609 0.6190 0.1595 0.042 Uiso 1 calc R . .
O7 O 0.70743(19) 0.5919(2) -0.10673(10) 0.0513(9) Uani 1 d . . .
C18 C 0.8429(3) 0.7098(3) -0.05289(16) 0.0473(12) Uani 1 d . . .
H18A H 0.8304 0.7205 -0.0824 0.071 Uiso 1 calc R . .
H18B H 0.9000 0.7202 -0.0519 0.071 Uiso 1 calc R . .
H18C H 0.8369 0.7466 -0.0322 0.071 Uiso 1 calc R . .
C17 C 0.5859(3) 0.4299(5) -0.07928(17) 0.070(2) Uani 1 d . . .
H17A H 0.6049 0.4168 -0.1064 0.105 Uiso 1 calc R . .
H17B H 0.5527 0.4559 -0.0862 0.105 Uiso 1 calc R . .
H17C H 0.5519 0.3786 -0.0628 0.105 Uiso 1 calc R . .
C19 C 0.7585(4) 0.5865(5) -0.14081(18) 0.083(2) Uani 1 d . . .
H19A H 0.8169 0.6276 -0.1354 0.108 Uiso 1 calc R . .
H19B H 0.7416 0.5975 -0.1691 0.108 Uiso 1 calc R . .
H19C H 0.7517 0.5307 -0.1409 0.108 Uiso 1 calc R . .
Cl2 Cl 0.6667 0.3333 0.3333 0.0403(7) Uani 1 d S . .
O21 O 0.6667 0.3333 0.2895(3) 0.038(2) Uani 0.50 d SP . .
O22 O 0.7490(5) 0.3638(6) 0.3160(3) 0.069(3) Uani 0.50 d P . .
Cl3 Cl 0.6667 0.3333 0.86533(15) 0.0560(13) Uani 0.50 d SP A 1
O31 O 0.6667 0.3333 0.9117(4) 0.053(3) Uani 0.50 d SP A 1
O32 O 0.7066(6) 0.4165(6) 0.8498(3) 0.082(3) Uani 0.50 d P A 1
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'
Cl Cl 0.1484 0.1585 '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 Cu1 N3 92.35(11) . .
O1 Cu1 N1 93.10(11) . .
N3 Cu1 N1 168.81(14) . .
O1 Cu1 N2 162.13(13) . .
N3 Cu1 N2 81.30(13) . .
N1 Cu1 N2 96.17(12) . .
O4 Cl1 O2 113.5(2) . .
O4 Cl1 O5 112.5(2) . .
O2 Cl1 O5 109.7(2) . .
O4 Cl1 O3 107.1(2) . .
O2 Cl1 O3 107.5(2) . .
O5 Cl1 O3 106.1(2) . .
C15 O1 Cu1 108.19(14) . .
C5 N1 C2 117.8(3) . .
C5 N1 Cu1 125.8(3) . .
C2 N1 Cu1 116.3(3) . .
C14 N3 C10 119.4(4) . .
C14 N3 Cu1 126.8(3) . .
C10 N3 Cu1 112.7(2) . .
C7 N2 C9 109.6(3) . .
C7 N2 C8 111.3(3) . .
C9 N2 C8 108.3(3) . .
C7 N2 Cu1 113.7(2) . .
C9 N2 Cu1 105.4(2) . .
C8 N2 Cu1 108.2(2) . .
N1 C5 C4 121.0(3) . .
N1 C5 C6 119.7(4) . .
C4 C5 C6 119.3(3) . .
O1 C15 O1 119.993(10) 3_665 2_655
O1 C15 O1 119.994(10) 3_665 .
O1 C15 O1 119.993(10) 2_655 .
N3 C10 C11 121.6(3) . .
N3 C10 C9 115.0(3) . .
C11 C10 C9 123.3(3) . .
C12 C11 C10 117.0(4) . .
C12 C11 C18 123.8(4) . .
C10 C11 C18 119.1(4) . .
N2 C9 C10 109.5(3) . .
N2 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
N2 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C1 C2 118.9(4) . .
C3 C1 H1 120.6 . .
C2 C1 H1 120.6 . .
N1 C2 C1 123.3(4) . .
N1 C2 H2 118.4 . .
C1 C2 H2 118.4 . .
C3 C4 C5 120.4(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C1 C3 C4 118.6(4) . .
C1 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
N3 C14 C13 123.3(4) . .
N3 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
C14 C13 C12 116.7(4) . .
C14 C13 C17 120.7(4) . .
C12 C13 C17 122.6(4) . .
N2 C7 C6 112.6(3) . .
N2 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
N2 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
O7 C12 C11 119.9(4) . .
O7 C12 C13 118.1(4) . .
C11 C12 C13 121.9(4) . .
C5 C6 C7 113.0(4) . .
C5 C6 H6A 109.0 . .
C7 C6 H6A 109.0 . .
C5 C6 H6B 109.0 . .
C7 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C12 O7 C19 114.1(4) . .
C11 C18 H18A 109.5 . .
C11 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C11 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O7 C19 H19A 109.5 . .
O7 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O7 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.967(2) .
Cu1 N3 1.990(4) .
Cu1 N1 2.013(4) .
Cu1 N2 2.013(3) .
Cl1 O4 1.376(3) .
Cl1 O2 1.420(4) .
Cl1 O5 1.438(4) .
Cl1 O3 1.468(3) .
O1 C15 1.281(3) .
N1 C5 1.344(5) .
N1 C2 1.353(5) .
N3 C14 1.329(5) .
N3 C10 1.342(5) .
N2 C7 1.474(5) .
N2 C9 1.474(5) .
N2 C8 1.486(6) .
C5 C4 1.393(6) .
C5 C6 1.495(6) .
C15 O1 1.281(3) 3_665
C15 O1 1.281(3) 2_655
C10 C11 1.403(6) .
C10 C9 1.497(5) .
C11 C12 1.375(6) .
C11 C18 1.499(6) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C1 C3 1.369(6) .
C1 C2 1.378(6) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C4 C3 1.377(6) .
C4 H4 0.9500 .
C3 H3 0.9500 .
C14 C13 1.377(6) .
C14 H14 0.9500 .
C13 C12 1.384(6) .
C13 C17 1.515(6) .
C7 C6 1.533(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C12 O7 1.369(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
O7 C19 1.451(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
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
C2 N1 C5 C4 2.4(6)
C2 N1 C5 C6 -176.3(4)
C14 N3 C10 C11 -1.0(6)
C14 N3 C10 C9 177.0(4)
N3 C10 C11 C12 -1.7(7)
C9 C10 C11 C12 -179.5(4)
N3 C10 C11 C18 174.1(4)
C9 C10 C11 C18 -3.8(7)
C7 N2 C9 C10 -162.2(3)
C8 N2 C9 C10 76.2(4)
N3 C10 C9 N2 21.7(5)
C11 C10 C9 N2 -160.3(4)
C5 N1 C2 C1 -2.0(6)
C3 C1 C2 N1 0.1(7)
N1 C5 C4 C3 -0.8(7)
C6 C5 C4 C3 177.8(4)
C2 C1 C3 C4 1.5(7)
C5 C4 C3 C1 -1.1(7)
C10 N3 C14 C13 2.3(7)
N3 C14 C13 C12 -0.8(8)
N3 C14 C13 C17 179.9(5)
C9 N2 C7 C6 173.9(3)
C8 N2 C7 C6 -66.3(4)
C10 C11 C12 O7 179.1(4)
C18 C11 C12 O7 3.5(7)
C10 C11 C12 C13 3.3(7)
C18 C11 C12 C13 -172.3(5)
C14 C13 C12 O7 -178.0(4)
C17 C13 C12 O7 1.3(8)
C14 C13 C12 C11 -2.1(8)
C17 C13 C12 C11 177.2(5)
N1 C5 C6 C7 42.8(6)
C4 C5 C6 C7 -135.9(4)
N2 C7 C6 C5 -76.7(5)
C11 C12 O7 C19 82.2(6)
C13 C12 O7 C19 -101.8(5)
