Bis[(μ-<i>O</i>,<i>O</i>'-salicylato)(2,2'-bipyridyl)copper(II)] acetylsalicylic acid dihydrate
Lemoine, Pascale; Nguyen-Huy, Dung; Viossat, Bernard; Léger, Jean-Michel; Tomas, Alain; Acta Crystallographica Section C 55 (1999) 2068–2070; doi:10.1107/S0108270199012068

data_2009276
_publ_section_title
;
 Bis[(\m-<i>O</i>,<i>O</i>'-salicylato)(2,2'-bipyridyl)copper(II)]
 acetylsalicylic acid dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2068
_journal_page_last               2070
_journal_paper_doi               10.1107/S0108270199012068
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Cu2 (C7 H4 O3 )2 (C10 H8 N2 )2 ], C9 H8 O4 , 2H2 O'
_chemical_formula_moiety         'C34  H24 Cu N4 O6 , C9 H8 O4 , 2H2 O'
_chemical_formula_sum            'C43 H36 Cu2 N4 O12'
_chemical_formula_weight         927.84
_chemical_name_systematic
; Bis[(\m-O,O'-salicylato)(1,10-phenanthroline)copper(II)], acetylsalicylic
 acid solvate, diaqua 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
_cell_angle_alpha                66.08(7)
_cell_angle_beta                 85.89(5)
_cell_angle_gamma                69.08(3)
_cell_formula_units_Z            2
_cell_length_a                   12.949(4)
_cell_length_b                   13.031(8)
_cell_length_c                   13.970(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      13.6
_cell_volume                     2005(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Nonius (unpublished)'
_computing_molecular_graphics    'CAMERON (Watkin, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6605
_diffrn_reflns_theta_max         64.95
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      1.51
_exptl_crystal_density_method    'flotation in CCl~4~/CHCl~3~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_min         -0.347
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         -0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+( 0.0474P)^2^+0.9012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_obs         0.0839
_reflns_number_observed          4979
_reflns_number_total             6591
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1051.cif
_cod_data_source_block           GS1051
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(Fo^2^)+(
0.0474P)^2^+0.9012P] 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^)+( 0.0474P)^2^+0.9012P] 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               2009276