Diclofenac interactions: tetrakis[μ-2-(2,6-dichloroanilino)phenylacetato]-1:2κ^8^<i>O</i>:<i>O</i>'-diacetone-1κ<i>O</i>,2κ<i>O</i>-dicopper(II)(<i>Cu</i>—<i>Cu</i>) acetaldehyde solvate
Castellari, Carlo; Feroci, Giorgio; Ottani, Stefano; Acta Crystallographica Section C 55 (1999) 907–910; doi:10.1107/S0108270199002206

data_2008530
_publ_section_title
;Diclofenac interactions:
 tetrakis[\m-2-(2,6-dichloroanilino)phenylacetato]-1:2\k^8^<i>O</i>:<i>O</i>'-diacetone-1\k<i>O</i>,2\k<i>O</i>-dicopper(II)(<i>Cu</i>---<i>Cu</i>)
 acetaldehyde solvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              907
_journal_page_last               910
_journal_paper_doi               10.1107/S0108270199002206
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C14 H10 Cl2 N O2)4 (C3 H6 O)2], C2 H4 O'
_chemical_formula_moiety         'C62 H52 Cl8 Cu2 N4 O10, C2 H4 O'
_chemical_formula_sum            'C64 H56 Cl8 Cu2 N4 O11'
_chemical_formula_weight         1467.80
_chemical_name_systematic
;
Tetra-\m-[(2,6-dichlorophenyl)amino-phenyl(acetato-O,O')]-bis(acetone-O)
-di-copper(II), acetaldeyde solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.13(6)
_cell_angle_beta                 96.85(3)
_cell_angle_gamma                81.97(4)
_cell_formula_units_Z            1
_cell_length_a                   11.148(2)
_cell_length_b                   14.470(10)
_cell_length_c                   11.080(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.55
_cell_measurement_theta_min      6.13
_cell_volume                     1657(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'profile data from \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.1027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10052
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        4.7
_diffrn_standards_interval_time  160
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   'empirical via \y scan (North et al.,  1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9621
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.137
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.2788P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                4100
_reflns_number_total             9621
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1274.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.2788P] 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^)+(0.0463P)^2^+0.2788P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2008530