#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004449.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_7004449
loop_
_publ_author_name
'Burrows, Andrew D.'
'Frost, Christopher G.'
'Mahon, Mary F.'
'Winsper, Melanie'
'Richardson, Christopher'
'Attfield, J. Paul'
'Rodgers, Jennifer A.'
_publ_section_title
;
 Subtle structural variation in copper metal-organic frameworks:
 syntheses, structures, magnetic properties and catalytic behaviour
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6788
_journal_page_last               6795
_journal_paper_doi               10.1039/b807063f
_journal_year                    2008
_chemical_formula_sum            'C14.5 H20.5 Cu N1.5 O6.5 S'
_chemical_formula_weight         415.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.5590(3)
_cell_length_b                   18.5590(3)
_cell_length_c                   10.9800(2)
_cell_measurement_reflns_used    55186
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     3275.23(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31244
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0526
_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)+(0.1065P)²+1.8770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                1826
_reflns_number_total             2116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807063f.txt
_cod_data_source_block           compound4_k08adb22
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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      P-3m1
_cod_original_formula_sum        'C14.50 H20.50 Cu N1.50 O6.50 S'
_cod_database_code               7004449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.476171(15) 0.523829(15) 0.59810(5) 0.0408(3) Uani 1 2 d S . .
S1 S 0.0586(2) 0.2277(4) 0.0489(5) 0.202(3) Uani 0.50 1 d P . .
O1 O 0.37154(15) 0.48137(16) 0.5098(2) 0.0547(6) Uani 1 1 d . . .
O2 O 0.41101(16) 0.44020(18) 0.3438(2) 0.0583(7) Uani 1 1 d . . .
O3 O 0.43926(17) 0.56074(17) 0.7601(5) 0.114(2) Uani 1 2 d S . .
C1 C 0.3592(2) 0.4504(2) 0.4059(3) 0.0499(8) Uani 1 1 d . . .
C2 C 0.2764(2) 0.4232(2) 0.3476(3) 0.0518(9) Uani 1 1 d . . .
C3 C 0.2547(3) 0.3814(3) 0.2370(4) 0.0662(11) Uani 1 1 d . . .
H3 H 0.2917 0.3668 0.1993 0.079 Uiso 1 1 calc R . .
C4 C 0.1804(2) 0.3609(5) 0.1808(6) 0.0744(18) Uani 1 2 d S . .
C5 C 0.22170(15) 0.4434(3) 0.4035(5) 0.0494(11) Uani 1 2 d S . .
H5 H 0.2355 0.4710 0.4800 0.059 Uiso 1 2 calc SR . .
C6 C 0.0821(4) 0.1643(7) 0.1671(12) 0.166(5) Uani 1 2 d S . .
C7 C 0.1588(3) 0.3176(7) 0.0549(8) 0.111(3) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0476(3) 0.0476(3) 0.0419(4) -0.00214(10) 0.00214(10) 0.0348(3)
S1 0.087(2) 0.287(7) 0.246(6) -0.208(6) -0.083(3) 0.104(3)
O1 0.0486(14) 0.0698(16) 0.0580(15) -0.0095(12) -0.0039(11) 0.0388(13)
O2 0.0543(15) 0.0764(18) 0.0607(14) -0.0131(13) -0.0087(12) 0.0450(14)
O3 0.113(3) 0.113(3) 0.113(4) -0.0404(18) 0.0404(18) 0.055(3)
C1 0.052(2) 0.055(2) 0.056(2) 0.0007(16) -0.0017(16) 0.0369(18)
C2 0.048(2) 0.057(2) 0.059(2) -0.0055(16) -0.0018(16) 0.0330(17)
C3 0.060(2) 0.085(3) 0.071(2) -0.023(2) -0.010(2) 0.049(2)
C4 0.060(2) 0.102(5) 0.075(4) -0.036(4) -0.0181(18) 0.051(2)
C5 0.0450(19) 0.047(3) 0.057(3) 0.001(2) 0.0004(11) 0.0235(13)
C6 0.191(10) 0.117(9) 0.165(11) -0.048(8) -0.024(4) 0.059(4)
C7 0.090(3) 0.172(9) 0.098(5) -0.075(6) -0.038(3) 0.086(4)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
_geom_angle_publ_flag
O1 Cu1 O1 88.86(15) . 12_665 ?
O1 Cu1 O2 168.03(10) . 7_666 ?
O1 Cu1 O2 89.52(12) 12_665 7_666 ?
O1 Cu1 O2 89.52(12) . 6_556 ?
O1 Cu1 O2 168.03(10) 12_665 6_556 ?
O2 Cu1 O2 89.62(17) 7_666 6_556 ?
O1 Cu1 O3 97.43(14) . . ?
O1 Cu1 O3 97.43(14) 12_665 . ?
O2 Cu1 O3 94.54(15) 7_666 . ?
O2 Cu1 O3 94.54(15) 6_556 . ?
O1 Cu1 Cu1 83.79(7) . 7_666 ?
O1 Cu1 Cu1 83.79(7) 12_665 7_666 ?
O2 Cu1 Cu1 84.25(7) 7_666 7_666 ?
O2 Cu1 Cu1 84.25(7) 6_556 7_666 ?
O3 Cu1 Cu1 178.28(18) . 7_666 ?
C7 S1 C6 95.6(5) . . ?
C7 S1 S1 54.7(3) . 10 ?
C6 S1 S1 58.1(3) . 10 ?
C7 S1 S1 143.8(5) . 5 ?
C6 S1 S1 120.0(4) . 5 ?
S1 S1 S1 138.8(2) 10 5 ?
C1 O1 Cu1 123.9(2) . . ?
C1 O2 Cu1 122.4(2) . 7_666 ?
O1 C1 O2 125.7(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 C2 116.5(3) . . ?
C3 C2 C5 119.4(3) . . ?
C3 C2 C1 121.5(3) . . ?
C5 C2 C1 119.0(3) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C4 C3 119.0(5) 10 . ?
C3 C4 C7 120.5(3) 10 . ?
C3 C4 C7 120.5(3) . . ?
C2 C5 C2 120.0(5) . 10 ?
S1 C6 S1 63.7(5) 10 . ?
C4 C7 S1 113.5(6) . 10 ?
C4 C7 S1 113.5(6) . . ?
S1 C7 S1 70.7(5) 10 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.950(2) . ?
Cu1 O1 1.950(2) 12_665 ?
Cu1 O2 1.959(2) 7_666 ?
Cu1 O2 1.959(2) 6_556 ?
Cu1 O3 2.139(4) . ?
Cu1 Cu1 2.6435(10) 7_666 ?
S1 C7 1.773(9) . ?
S1 C6 1.943(13) . ?
O1 C1 1.246(4) . ?
O2 C1 1.267(4) . ?
O2 Cu1 1.959(2) 7_666 ?
C1 C2 1.501(5) . ?
C2 C3 1.388(5) . ?
C2 C5 1.388(4) . ?
C3 C4 1.379(5) . ?
C4 C3 1.379(5) 10 ?
C4 C7 1.547(9) . ?
C5 C2 1.388(4) 10 ?
C6 S1 1.943(13) 10 ?
C7 S1 1.773(9) 10 ?
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
1 0.000 0.000 0.000 25.1 13.0
2 0.010 0.406 -0.028 1880.5 353.5
