#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/5/5000307.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_5000307
 'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_chemical_formula_sum                   'C28 H36 Cu1 F24 Na2 O8'
_chemical_formula_moiety  '2(Na 1+), C28 H36 Cu1 F24 O8 2-'
_chemical_formula_weight                            1066.08
_cell_length_a                                   24.418(10)
_cell_length_b                                    12.211(5)
_cell_length_c                                    17.546(8)
_cell_angle_alpha                                        90
_cell_angle_beta                                123.348(16)
_cell_angle_gamma                                        90
_cell_volume                                        4370(3)
_cell_formula_units_Z                                     4
_cell_measurement_reflns_used                            34
_cell_measurement_theta_min                            5.57
_cell_measurement_theta_max                            7.93
_cell_measurement_temperature                           193
_exptl_crystal_colour                   blue
_exptl_crystal_description              prism
_exptl_crystal_size_max                                0.35
_exptl_crystal_size_mid                                0.25
_exptl_crystal_size_min                                0.25
_exptl_crystal_density_diffrn                          1.62
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                                   2140
_exptl_absorpt_coefficient_mu                        0.6635
_exptl_absorpt_correction_type          none
_exptl_absorpt_process_details          none
_exptl_absorpt_correction_T_min         ?
_exptl_absorpt_correction_T_max         ?
_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
              x,y,z
      1/2+x,1/2+y,z
         -x,y,1/2-z
  1/2-x,1/2+y,1/2-z
         x,-y,1/2+z
  1/2+x,1/2-y,1/2+z
           -x,-y,-z
     1/2-x,1/2-y,-z
_diffrn_radiation_type                  'Mo K\a'
_diffrn_radiation_wavelength                        0.71069
_diffrn_ambient_temperature                             193
_diffrn_measurement_device_type         'refurbished Picker diffractometer'
_diffrn_measurement_method              '\q/2\q scans'
_diffrn_detector_area_resol_mean        ?
_diffrn_reflns_number                                  3880
_diffrn_reflns_av_R_equivalents                       0.032
_diffrn_reflns_theta_min                3.0
_diffrn_reflns_theta_max                22.5
_diffrn_reflns_theta_full                                 0
_diffrn_measured_fraction_theta_max      1
_diffrn_measured_fraction_theta_full                      0
_diffrn_reflns_limit_h_min              -28
_diffrn_reflns_limit_h_max              9
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              14
_diffrn_reflns_limit_l_min              -18
_diffrn_reflns_limit_l_max              20
_diffrn_standards_number                4
_diffrn_standards_decay_%               2.1
_diffrn_standards_interval_count        400
_reflns_number_total                                   3841
_reflns_number_gt                                      1858
_reflns_threshold_expression            F>2.33\s(F)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  CU Cu 0.263 1.266 'International Tables Vol. IV (1974) Table 2.2B'
  NA Na  0.03 0.025 'International Tables Vol. IV (1974) Table 2.2B'
  F  F  0.014  0.01 'International Tables Vol. IV (1974) Table 2.2B'
  O  O  0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
  C  C  0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
  H  H      0     0 'International Tables Vol. IV (1974) Table 2.2B'
_refine_ls_structure_factor_coef        F
_refine_ls_matrix_type                  full
_refine_ls_number_reflns                1858
_refine_ls_number_parameters            287
_refine_ls_hydrogen_treatment           noref
_refine_ls_extinction_coef                       -0.1833E-7
_refine_ls_extinction_method            Zachariasen
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_abs_structure_details        none
_refine_ls_abs_structure_Flack          ?
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details            w^-1^=\s^2^(F)+(.05F)^2^
_refine_ls_R_factor_gt                               0.0582
_refine_ls_wR_factor_ref                             0.0569
_refine_ls_goodness_of_fit_ref                       1.5022
_refine_ls_shift/su_max                              0.3753
_refine_diff_density_max                0.39
_refine_diff_density_min                -0.30
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_disorder_group
_atom_site_disorder_assembly
  CU1 CU           0 0.18613(10)       0.75  0.0459(6) Uani 1 0 .
  NA2 NA 0.07759(14)   0.2517(3)  0.6589(2) 0.0677(17) Uani 1 0 .
  O3  O    0.0890(2)   0.1628(4)  0.7816(3)   0.050(2) Uani 1 0 .
  C4  C    0.1184(3)   0.0633(6)  0.8136(5)   0.054(4) Uani 1 0 .
  C5  C    0.0938(5)  -0.0160(7)  0.7348(6)   0.071(6) Uani 1 0 .
  F6  F    0.0302(3)  -0.0357(4)  0.6970(3)   0.093(3) Uani 1 0 .
  F7  F    0.1236(3)  -0.1135(4)  0.7591(4)   0.103(4) Uani 1 0 .
  F8  F    0.1001(3)   0.0224(4)  0.6692(3)   0.095(3) Uani 1 0 .
  C9  C    0.1921(4)   0.0781(8)  0.8654(6)   0.074(5) Uani 1 0 .
  F10 F    0.2118(2)   0.1161(5)  0.8141(4)   0.100(3) Uani 1 0 .
  F11 F    0.2243(2)  -0.0161(5)  0.9019(4)   0.122(4) Uani 1 0 .
  F12 F    0.2132(2)   0.1472(4)  0.9344(3)   0.090(3) Uani 1 0 .
  O13 O    0.0233(2)   0.2186(4)  0.8701(3)   0.060(3) Uani 1 0 .
  C14 C    0.0826(4)   0.2613(7)  0.9359(5)   0.059(4) Uani 1 0 .
  C15 C    0.1099(4)   0.1996(9)  1.0248(5)   0.076(5) Uani 1 0 .
  F16 F    0.1679(2)   0.2375(5)  1.0917(3)   0.114(3) Uani 1 0 .
  F17 F    0.1172(3)   0.0946(5)  1.0143(4)   0.106(4) Uani 1 0 .
  F18 F    0.0707(3)   0.2060(5)  1.0548(3)   0.109(3) Uani 1 0 .
  C19 C    0.0759(5)   0.3825(9)  0.9450(7)   0.082(6) Uani 1 0 .
  F20 F    0.0318(3)   0.4048(5)  0.9649(4)   0.106(4) Uani 1 0 .
  F21 F    0.1316(3)   0.4299(5)  1.0097(4)   0.124(4) Uani 1 0 .
  F22 F    0.0562(3)   0.4328(5)  0.8670(4)   0.116(4) Uani 1 0 .
  O23 O    0.1313(3)   0.4129(5)  0.7285(4)   0.100(4) Uani 1 0 .
  C24 C    0.1921(6)  0.4120(11)  0.8145(9)   0.170(9) Uani 1 0 .
  C25 C    0.2174(6)  0.5178(10)  0.8382(9)   0.155(9) Uani 1 0 .
  C26 C    0.1707(6)   0.5905(9)  0.7680(8)   0.123(8) Uani 1 0 .
  C27 C    0.1127(6)  0.5230(10)  0.7100(8)   0.126(8) Uani 1 0 .
  O28 O    0.1096(4)   0.2436(6)  0.5599(5)   0.108(5) Uani 1 0 .
  C29 C    0.0740(8)  0.2093(19) 0.4714(11)  0.255(16) Uani 1 0 .
  C30 C   0.0996(12)  0.2374(16) 0.4257(13)  0.223(18) Uani 1 0 .
  C31 C   0.1593(10)  0.2795(14) 0.4838(14)  0.189(18) Uani 1 0 .
  C32 C    0.1664(6)  0.2882(11)  0.5726(9)   0.136(9) Uani 1 0 .
  H1  H       0.1075      0.0356     0.8543     0.0666 Uiso 1 0 .
  H2  H        0.112      0.2514     0.9168     0.0714 Uiso 1 0 .
  H3  H       0.1862      0.3835     0.8593     0.1829 Uiso 1 0 .
  H4  H       0.2225      0.3677     0.8102     0.1829 Uiso 1 0 .
  H5  H       0.2229      0.5371     0.8949     0.1673 Uiso 1 0 .
  H6  H       0.2578      0.5223     0.8437     0.1673 Uiso 1 0 .
  H7  H       0.1603      0.6491     0.7934     0.1355 Uiso 1 0 .
  H8  H       0.1873      0.6182     0.7342     0.1355 Uiso 1 0 .
  H9  H       0.0957      0.5383     0.6477     0.1387 Uiso 1 0 .
  H10 H       0.0804      0.5382     0.7226     0.1387 Uiso 1 0 .
  H11 H       0.0676      0.1343     0.4689     0.2665 Uiso 1 0 .
  H12 H        0.032      0.2465     0.4416     0.2665 Uiso 1 0 .
  H13 H       0.1056      0.1701     0.4014     0.2317 Uiso 1 0 .
  H14 H       0.0731      0.2849     0.3787     0.2317 Uiso 1 0 .
  H15 H       0.1923      0.2366     0.4879     0.2046 Uiso 1 0 .
  H16 H       0.1602      0.3517     0.4625     0.2046 Uiso 1 0 .
  H17 H       0.1712      0.3621     0.5914     0.1472 Uiso 1 0 .
  H18 H       0.2037      0.2472      0.617     0.1472 Uiso 1 0 .