#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179824 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012050.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_7012050
loop_
_publ_author_name
'Baxter, Christopher W.'
'Higgs, Timothy C.'
'Jones, Anita C.'
'Parsons, Simon'
'Bailey, Philip J.'
'Tasker, Peter A.'
_publ_section_title
;
 Luminescent high nuclearity Cu(i)-alkynyl clusters,
 [Cu16(hfac)8(3,3-dimethyl-1-butynyl)8] and
 [Cu20(hfac)8(3-phenyl-1-propynyl)12]
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4395
_journal_paper_doi               10.1039/b207106c
_journal_year                    2002
_chemical_formula_moiety         C9
_chemical_formula_sum            'C9 H7 Cu F6 O3'
_chemical_formula_weight         340.69
_chemical_name_common            '[Cu(hfac)(HCCCH2OCH3)]'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.627(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.276(9)
_cell_length_b                   4.635(3)
_cell_length_c                   16.522(9)
_cell_measurement_reflns_used    3622
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.5
_cell_volume                     1228.9(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      260(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'BRUKER SMART APEX 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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6898
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Block
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Colourless
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0082(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                2011
_reflns_number_total             2872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207106c.txt
_cod_data_source_block           cucb56
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Multiscan' 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_cell_volume        1228.9(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.53322(2) 0.07254(9) 0.34648(2) 0.05576(18) Uani 1 1 d . A .
O1 O 0.44011(12) 0.2891(5) 0.37766(11) 0.0557(5) Uani 1 1 d . . .
C2 C 0.39612(19) 0.4585(7) 0.32916(17) 0.0521(7) Uani 1 1 d . . .
C3 C 0.4032(2) 0.5285(7) 0.24910(18) 0.0579(8) Uani 1 1 d . . .
H3A H 0.3662 0.6617 0.2211 0.069 Uiso 1 1 calc R . .
C4 C 0.4634(2) 0.4079(7) 0.20900(17) 0.0577(8) Uani 1 1 d . A .
C1 C 0.3259(2) 0.5980(7) 0.36576(19) 0.0622(8) Uani 1 1 d D . .
F1 F 0.27046(13) 0.4043(5) 0.37988(16) 0.0950(7) Uani 1 1 d D . .
F2 F 0.28543(15) 0.8015(6) 0.31914(13) 0.1004(8) Uani 1 1 d D . .
F3 F 0.35423(13) 0.7190(5) 0.43770(11) 0.0815(6) Uani 1 1 d D . .
C5 C 0.4629(3) 0.4962(9) 0.1187(2) 0.0771(11) Uani 1 1 d D . .
F4 F 0.4794(16) 0.2803(15) 0.0717(4) 0.126(5) Uani 0.57(2) 1 d PD A 1
F5 F 0.3994(7) 0.631(5) 0.0834(8) 0.147(6) Uani 0.57(2) 1 d PD A 1
F6 F 0.5281(7) 0.663(2) 0.1166(6) 0.105(3) Uani 0.57(2) 1 d PD A 1
F4A F 0.4199(13) 0.734(3) 0.1024(9) 0.124(6) Uani 0.43(2) 1 d PD A 2
F5A F 0.5315(8) 0.516(9) 0.0971(11) 0.179(11) Uani 0.43(2) 1 d PD A 2
F6A F 0.413(2) 0.311(4) 0.0744(6) 0.145(7) Uani 0.43(2) 1 d PD A 2
O2 O 0.51977(13) 0.2333(5) 0.23577(12) 0.0632(6) Uani 1 1 d . . .
O3 O 0.72859(18) -0.5356(7) 0.34070(17) 0.0886(8) Uani 1 1 d . A .
C6 C 0.58828(19) -0.1966(7) 0.42823(17) 0.0544(7) Uani 1 1 d D . .
H6 H 0.5704(18) -0.245(7) 0.4758(13) 0.065 Uiso 1 1 d D . .
C7 C 0.62311(17) -0.2125(7) 0.36935(17) 0.0522(7) Uani 1 1 d . A .
C8 C 0.6799(2) -0.2977(9) 0.31249(19) 0.0702(9) Uani 1 1 d . . .
H8A H 0.6473 -0.3426 0.2593 0.084 Uiso 1 1 calc R A .
H8B H 0.7161 -0.1366 0.3054 0.084 Uiso 1 1 calc R . .
C9 C 0.7909(3) -0.4716(15) 0.4072(3) 0.141(2) Uani 1 1 d . . .
H9A H 0.8217 -0.6436 0.4246 0.211 Uiso 1 1 calc R A .
H9B H 0.7659 -0.3979 0.4517 0.211 Uiso 1 1 calc R . .
H9C H 0.8278 -0.3293 0.3910 0.211 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'
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'
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
_geom_angle_publ_flag
C6 Cu1 O2 149.54(12) . . ?
C6 Cu1 O1 115.69(11) . . ?
O2 Cu1 O1 94.61(9) . . ?
C6 Cu1 C7 36.02(12) . . ?
O2 Cu1 C7 113.62(11) . . ?
O1 Cu1 C7 151.71(10) . . ?
C2 O1 Cu1 122.43(19) . . ?
O1 C2 C3 128.7(3) . . ?
O1 C2 C1 113.4(3) . . ?
C3 C2 C1 117.9(3) . . ?
C2 C3 C4 122.6(3) . . ?
O2 C4 C3 128.9(3) . . ?
O2 C4 C5 113.5(3) . . ?
C3 C4 C5 117.6(3) . . ?
F1 C1 F2 107.4(3) . . ?
F1 C1 F3 106.0(3) . . ?
F2 C1 F3 106.6(3) . . ?
F1 C1 C2 111.2(3) . . ?
F2 C1 C2 113.9(3) . . ?
F3 C1 C2 111.3(3) . . ?
F5A C5 F5 122.8(9) . . ?
F5A C5 F4A 111.0(14) . . ?
F5 C5 F4A 28.4(10) . . ?
F5A C5 F6A 112.8(10) . . ?
F5 C5 F6A 71.9(8) . . ?
F4A C5 F6A 100.4(10) . . ?
F5A C5 F6 34.6(17) . . ?
F5 C5 F6 107.3(9) . . ?
F4A C5 F6 84.6(10) . . ?
F6A C5 F6 142.3(10) . . ?
F5A C5 F4 66.5(12) . . ?
F5 C5 F4 109.6(7) . . ?
F4A C5 F4 132.1(7) . . ?
F6A C5 F4 48.9(8) . . ?
F6 C5 F4 100.7(8) . . ?
F5A C5 C4 116.2(7) . . ?
F5 C5 C4 116.6(6) . . ?
F4A C5 C4 109.7(7) . . ?
F6A C5 C4 105.5(6) . . ?
F6 C5 C4 107.8(5) . . ?
F4 C5 C4 113.4(4) . . ?
C4 O2 Cu1 122.7(2) . . ?
C8 O3 C9 113.1(4) . . ?
C7 C6 Cu1 72.8(2) . . ?
C6 C7 C8 163.1(3) . . ?
C6 C7 Cu1 71.2(2) . . ?
C8 C7 Cu1 125.7(2) . . ?
O3 C8 C7 112.3(3) . . ?
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 C6 1.944(3) . ?
Cu1 O2 1.953(2) . ?
Cu1 O1 1.957(2) . ?
Cu1 C7 1.961(3) . ?
O1 C2 1.257(3) . ?
C2 C3 1.386(4) . ?
C2 C1 1.524(5) . ?
C3 C4 1.388(5) . ?
C4 O2 1.248(4) . ?
C4 C5 1.546(5) . ?
C1 F1 1.321(4) . ?
C1 F2 1.322(3) . ?
C1 F3 1.326(3) . ?
C5 F5A 1.232(11) . ?
C5 F5 1.264(9) . ?
C5 F4A 1.308(11) . ?
C5 F6A 1.315(10) . ?
C5 F6 1.318(9) . ?
C5 F4 1.322(8) . ?
O3 C8 1.392(4) . ?
O3 C9 1.396(6) . ?
C6 C7 1.207(4) . ?
C7 C8 1.478(4) . ?
