#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/09/4510956.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_4510956
loop_
_publ_author_name
'Di Nicola, Corrado'
'Garau, Federica'
'Gazzano, Massimo'
'Monari, Magda'
'Pandolfo, Luciano'
'Pettinari, Claudio'
'Pettinari, Riccardo'
_publ_section_title
;
 Reactions of a Coordination Polymer Based on the Triangular Cluster
 [Cu3(μ3-OH)(μ-pz)3]2+with Strong Acids. Crystal Structure and
 Supramolecular Assemblies of New Mono-, Tri-, and Hexanuclear Complexes
 and Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3120
_journal_paper_doi               10.1021/cg1002397
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C7 H8 Cu0.5 F3 N4 O3 S'
_chemical_formula_weight         317.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.344(2)
_cell_angle_beta                 91.105(2)
_cell_angle_gamma                117.297(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3890(10)
_cell_length_b                   8.8240(10)
_cell_length_c                   9.9450(10)
_cell_measurement_temperature    293(2)
_cell_volume                     593.71(12)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'SCHAKAL99 (Keller 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Giacovazzo, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4245
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             319
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0316
_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)+(0.0851P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2176
_reflns_number_total             2452
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            Compd-7m.cif
_cod_data_source_block           cmpd7m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        593.71(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C7 H8 Cu0.50 F3 N4 O3 S'
_cod_database_code               4510956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Cu1 Cu 0.5000 0.5000 0.0000 0.03815(16) Uani 1 2 d S
S1 S 0.33621(7) -0.02492(7) -0.17904(6) 0.04475(18) Uani 1 1 d .
O1 O 0.4588(2) 0.1739(2) -0.1310(2) 0.0560(4) Uani 1 1 d .
O2 O 0.4251(3) -0.1345(3) -0.1959(3) 0.0691(5) Uani 1 1 d .
O3 O 0.1861(3) -0.0697(2) -0.1053(2) 0.0583(5) Uani 1 1 d .
F1 F 0.1030(2) -0.2859(2) -0.42748(18) 0.0792(5) Uani 1 1 d .
F2 F 0.1352(3) -0.0142(3) -0.3764(2) 0.0808(5) Uani 1 1 d .
F3 F 0.3448(3) -0.0738(3) -0.4532(2) 0.0850(6) Uani 1 1 d .
N1 N 0.7556(2) 0.5745(2) 0.09001(19) 0.0403(4) Uani 1 1 d .
N3 N 0.4076(2) 0.4433(3) 0.1705(2) 0.0420(4) Uani 1 1 d .
C7 C 0.2231(3) -0.1038(4) -0.3695(3) 0.0550(6) Uani 1 1 d .
N2 N 0.7904(3) 0.4772(3) 0.1521(2) 0.0481(4) Uani 1 1 d .
H2N H 0.7072 0.3787 0.1594 0.058 Uiso 1 1 calc R
N4 N 0.3159(3) 0.2739(3) 0.1727(2) 0.0511(5) Uani 1 1 d .
H4N H 0.2928 0.1705 0.1006 0.061 Uiso 1 1 calc R
C1 C 0.9200(3) 0.7154(3) 0.1023(3) 0.0490(5) Uani 1 1 d .
H1 H 0.9388 0.8066 0.0687 0.059 Uiso 1 1 calc R
C4 C 0.4113(3) 0.5623(3) 0.3013(3) 0.0516(6) Uani 1 1 d .
H4 H 0.4655 0.6915 0.3320 0.062 Uiso 1 1 calc R
C5 C 0.3238(4) 0.4675(4) 0.3851(3) 0.0596(6) Uani 1 1 d .
H5 H 0.3083 0.5187 0.4803 0.072 Uiso 1 1 calc R
C3 C 0.9721(3) 0.5544(4) 0.2010(3) 0.0574(6) Uani 1 1 d .
H3 H 1.0285 0.5107 0.2467 0.069 Uiso 1 1 calc R
C2 C 1.0583(3) 0.7080(4) 0.1714(3) 0.0575(6) Uani 1 1 d .
H2 H 1.1843 0.7907 0.1933 0.069 Uiso 1 1 calc R
C6 C 0.2654(4) 0.2854(4) 0.3001(3) 0.0610(7) Uani 1 1 d .
H6 H 0.2013 0.1858 0.3260 0.073 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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'
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
N1 Cu1 N1 180.00(11) 2_665 .
N1 Cu1 N3 89.33(7) 2_665 .
N1 Cu1 N3 90.67(7) . .
N1 Cu1 N3 90.67(7) 2_665 2_665
N1 Cu1 N3 89.33(7) . 2_665
N3 Cu1 N3 180.00(12) . 2_665
O2 S1 O3 115.30(12) . .
O2 S1 O1 115.18(11) . .
O3 S1 O1 113.91(11) . .
O2 S1 C7 102.85(13) . .
O3 S1 C7 103.46(11) . .
O1 S1 C7 103.90(12) . .
C1 N1 N2 105.27(17) . .
C1 N1 Cu1 131.77(16) . .
N2 N1 Cu1 122.95(14) . .
C4 N3 N4 104.78(19) . .
C4 N3 Cu1 127.95(17) . .
N4 N3 Cu1 127.11(15) . .
F2 C7 F1 108.3(2) . .
F2 C7 F3 107.7(3) . .
F1 C7 F3 107.9(2) . .
F2 C7 S1 111.58(17) . .
F1 C7 S1 110.5(2) . .
F3 C7 S1 110.80(18) . .
C3 N2 N1 111.0(2) . .
C6 N4 N3 111.6(2) . .
N1 C1 C2 110.9(2) . .
N3 C4 C5 110.5(2) . .
C6 C5 C4 105.6(2) . .
N2 C3 C2 107.3(2) . .
C3 C2 C1 105.5(2) . .
N4 C6 C5 107.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0091(17) 2_665
Cu1 N1 2.0091(17) .
Cu1 N3 2.0096(18) .
Cu1 N3 2.0096(18) 2_665
S1 O2 1.4381(19) .
S1 O3 1.4387(18) .
S1 O1 1.4421(16) .
S1 C7 1.827(3) .
F1 C7 1.322(3) .
F2 C7 1.321(3) .
F3 C7 1.322(3) .
N1 C1 1.331(3) .
N1 N2 1.346(3) .
N3 C4 1.330(3) .
N3 N4 1.341(3) .
N2 C3 1.343(3) .
N4 C6 1.327(3) .
C1 C2 1.377(3) .
C4 C5 1.379(4) .
C5 C6 1.345(4) .
C3 C2 1.359(4) .
