#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:11:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102582.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_7102582
loop_
_publ_author_name
'Abrahams, Brendan F'
'Haywood, Marissa G'
'Robson, Richard'
_publ_section_title
;
 [Co(NH3)6]3[Cu4(OH)(CO3)8].2H2O--a new carbonato-copper(II) anion
 stabilized by extensive hydrogen bonding.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              938
_journal_page_last               939
_journal_paper_doi               10.1039/b316925a
_journal_year                    2004
_chemical_formula_moiety
;
(Co1 N6 H18 +3)3 (Cu4 O25 H1 C8 -9) (H2 O1)2
;
_chemical_formula_sum            'C8 H59 Co3 Cu4 N18 O27'
_chemical_formula_weight         1270.68
_chemical_name_common
;
Hexaamminecobalt(III) octacarbonatohydroxotetracuprate(II)dihydrate
;
_chemical_name_systematic        ?
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m 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            2
_cell_length_a                   10.4090(6)
_cell_length_b                   10.4090(6)
_cell_length_c                   17.1883(19)
_cell_measurement_reflns_used    1304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.29
_cell_volume                     1862.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker 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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5828
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        1
_exptl_absorpt_coefficient_mu    3.663
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. SADABS
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0486
_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)+(0.0732P)²+13.4600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                566
_reflns_number_total             664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316925a.txt
_cod_data_source_block           bacur31a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I4/mmm
_cod_database_code               7102582
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'y, x, -z'
'y, -x, z'
'-y, x, z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'-x, y, z'
'x, y, -z'
'x, -y, z'
'-y, -x, z'
'-y, x, -z'
'y, -x, -z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+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
O4 O 0.5000 0.5000 0.7966(8) 0.067(4) Uani 1 8 d S
O1 O 0.6432(6) 0.7886(6) 0.9389(4) 0.0283(14) Uani 0.50 1 d P
O2 O 0.7275(9) 0.5999(7) 0.9034(4) 0.0378(18) Uani 0.50 1 d P
Co3 Co 0.5000 0.5000 0.5000 0.0220(6) Uani 1 16 d S
N3 N 0.6878(8) 0.5000 0.5000 0.037(2) Uani 1 4 d S
N4 N 0.5000 0.5000 0.6137(7) 0.049(4) Uani 1 8 d S
Cu1 Cu 0.5000 0.71430(11) 1.0000 0.0246(4) Uani 1 4 d S
Co1 Co 0.5000 0.0000 0.7500 0.0148(4) Uani 1 8 d S
N2 N 0.5000 -0.1887(5) 0.7481(3) 0.0263(12) Uani 1 2 d S
N1 N 0.5000 0.0000 0.8640(4) 0.0303(18) Uani 1 4 d S
O3 O 0.7918(4) 0.7918(4) 0.8544(3) 0.0431(13) Uani 1 2 d S
C1 C 0.7245(4) 0.7245(4) 0.8981(3) 0.0228(13) Uani 1 2 d S
O5 O 0.5000 0.5000 0.9886(18) 0.043(6) Uiso 0.50 8 d SP
H1 H 0.5000 0.5000 0.92(2) 0.051 Uiso 0.50 8 d SP
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'
Co Co 0.3494 0.9721 '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'
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'
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
C1 O1 Cu1 125.6(5) . .
C1 O2 Cu1 125.8(5) . 5_557
N4 Co3 N4 180.000(1) 17_666 .
N4 Co3 N3 90.000(2) 17_666 .
N4 Co3 N3 90.000(2) . .
N4 Co3 N3 90.000(2) 17_666 17_666
N4 Co3 N3 90.000(2) . 17_666
N3 Co3 N3 180.000(2) . 17_666
N4 Co3 N3 90.000(1) 17_666 5_556
N4 Co3 N3 90.000(1) . 5_556
N3 Co3 N3 90.000(1) . 5_556
N3 Co3 N3 90.000(1) 17_666 5_556
N4 Co3 N3 90.000(1) 17_666 21_665
N4 Co3 N3 90.000(1) . 21_665
N3 Co3 N3 90.000(1) . 21_665
N3 Co3 N3 90.000(3) 17_666 21_665
N3 Co3 N3 180.000(4) 5_556 21_665
O2 Cu1 O2 172.0(5) 5_557 7_655
O2 Cu1 O2 172.0(5) 22_657 24
O2 Cu1 O1 85.6(3) 22_657 19_557
O2 Cu1 O1 91.3(4) 24 19_557
O2 Cu1 O1 91.3(4) 22_657 18_655
O2 Cu1 O1 85.6(3) 24 18_655
O1 Cu1 O1 134.0(4) 19_557 18_655
O2 Cu1 O1 91.3(4) 5_557 .
O2 Cu1 O1 85.6(3) 7_655 .
O2 Cu1 O1 85.6(3) 5_557 4_657
O2 Cu1 O1 91.3(4) 7_655 4_657
O1 Cu1 O1 134.0(4) . 4_657
O2 Cu1 O5 98.3(7) 5_557 .
O2 Cu1 O5 89.7(7) 7_655 .
O2 Cu1 O5 98.3(7) 22_657 .
O2 Cu1 O5 89.7(7) 24 .
O1 Cu1 O5 115.8(5) 19_557 .
O1 Cu1 O5 110.0(5) 18_655 .
O1 Cu1 O5 110.0(5) . .
O1 Cu1 O5 115.8(5) 4_657 .
O2 Cu1 O5 89.7(7) 5_557 17_667
O2 Cu1 O5 98.3(7) 7_655 17_667
O2 Cu1 O5 89.7(7) 22_657 17_667
O2 Cu1 O5 98.3(7) 24 17_667
O1 Cu1 O5 110.0(5) 19_557 17_667
O1 Cu1 O5 115.8(5) 18_655 17_667
O1 Cu1 O5 115.8(5) . 17_667
O1 Cu1 O5 110.0(5) 4_657 17_667
N1 Co1 N1 180.000(2) 13_546 .
N1 Co1 N2 89.06(16) 13_546 .
N1 Co1 N2 90.94(16) . .
N1 Co1 N2 90.94(16) 13_546 30_546
N1 Co1 N2 89.06(16) . 30_546
N2 Co1 N2 90.016(6) . 30_546
N1 Co1 N2 89.06(16) 13_546 3_655
N1 Co1 N2 90.94(16) . 3_655
N2 Co1 N2 178.1(3) . 3_655
N2 Co1 N2 90.016(7) 30_546 3_655
N1 Co1 N2 90.94(16) 13_546 13_546
N1 Co1 N2 89.06(16) . 13_546
N2 Co1 N2 90.016(7) . 13_546
N2 Co1 N2 178.1(3) 30_546 13_546
N2 Co1 N2 90.016(6) 3_655 13_546
O3 C1 O1 114.1(5) . .
O3 C1 O1 114.1(5) . 24
O3 C1 O2 126.2(4) . .
O1 C1 O2 119.7(7) . .
O3 C1 O2 126.2(4) . 24
O1 C1 O2 119.7(7) 24 24
Cu1 O5 Cu1 89.56(14) . 5_557
Cu1 O5 Cu1 169.9(15) . 17_667
Cu1 O5 Cu1 89.56(14) 5_557 17_667
Cu1 O5 Cu1 89.56(14) . 21_665
Cu1 O5 Cu1 169.9(15) 5_557 21_665
Cu1 O5 Cu1 89.56(14) 17_667 21_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.286(7) .
O1 Cu1 1.980(6) .
O2 C1 1.301(8) .
O2 Cu1 1.965(7) 5_557
Co3 N4 1.955(12) 17_666
Co3 N4 1.955(12) .
Co3 N3 1.955(9) .
Co3 N3 1.955(9) 17_666
Co3 N3 1.955(9) 5_556
Co3 N3 1.955(9) 21_665
Cu1 O2 1.965(7) 5_557
Cu1 O2 1.965(7) 7_655
Cu1 O2 1.965(7) 22_657
Cu1 O2 1.965(7) 24
Cu1 O1 1.980(6) 19_557
Cu1 O1 1.980(6) 18_655
Cu1 O1 1.980(6) 4_657
Cu1 O5 2.239(3) .
Cu1 O5 2.239(3) 17_667
Co1 N1 1.960(7) 13_546
Co1 N1 1.960(7) .
Co1 N2 1.964(5) .
Co1 N2 1.964(5) 30_546
Co1 N2 1.964(5) 3_655
Co1 N2 1.964(5) 13_546
O3 C1 1.242(8) .
C1 O1 1.286(7) 24
C1 O2 1.301(8) 24
O5 Cu1 2.239(3) 5_557
O5 Cu1 2.239(3) 17_667
O5 Cu1 2.239(3) 21_665
