A Cd(II) polymeric compound with fluconazol
Alfonso Fernández-Botello; Miguel Quirós; Virtudes Moreno; Personal communication to COD  (2012) –; doi:

data_3500011
_publ_section_title
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 A Cd(II) polymeric compound with fluconazol
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_journal_name_full               'Personal communication to COD'
_journal_year                    2012
_chemical_formula_sum            'C30 H40 Cd Cl2 F4 N12 O6 S2'
_chemical_formula_weight         988.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 118.283(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.017(3)
_cell_length_b                   17.129(4)
_cell_length_c                   11.657(2)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      12.6
_cell_volume                     2113.0(9)
_computing_cell_refinement       'STADI4 (STOE, 1996)'
_computing_data_collection       'STADI4 (STOE, 1996)'
_computing_data_reduction        'X-RED  (STOE, 1996)'
_computing_molecular_graphics    'XP of SHELXTL-PLUS package'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
; 
  Scan width (omega) = 1.05 - 1.20, scan ratio 2theta:omega = 1.00 
  I(Net) and sigma(I) calculated according to Blessing (1987) 
;
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4855
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        6.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_correction_T_min  0.5692
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.200
_geom_special_details
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.197
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.233
_refine_ls_restrained_S_obs      1.196
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_obs          0.0545
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1520
_refine_ls_wR_factor_obs         0.1316
_refine_special_details
; 
 Refinement on F^2^ for ALL reflections except for 27 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_reflns_number_observed          3900
_reflns_number_total             4855
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cdful.cif
_cod_data_source_block           cdful
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2113.1(8)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               3500011