Bis{(μ-acetato)[μ-bis(salicylidene)-1,3-propanediaminato]copper(II)}cadmium(II) Dioxane Solvate
Ercan, Filiz; Ülkü, Dinçer; Atakol, Orhan; Dinçer, F. Nazlι; Acta Crystallographica Section C 54 (1998) 1787–1790; doi:10.1107/S010827019800835X

data_2007940
_publ_section_title
;Bis{(\m-acetato)[\m-bis(salicylidene)-1,3-propanediaminato]copper(II)}cadmium(II)
 Dioxane Solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1787
_journal_page_last               1790
_journal_paper_doi               10.1107/S010827019800835X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Cd Cu2 (C2 H3 O2)2 (C17 H16 N2 O2)~2~], C4 H8 O2'
_chemical_formula_moiety         'C42 Cd Cu2 H46 N4 O10'
_chemical_formula_sum            'C42 H46 Cd Cu2 N4 O10'
_chemical_formula_weight         1016.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                64.400(7)
_cell_angle_beta                 70.297(7)
_cell_angle_gamma                78.614(8)
_cell_formula_units_Z            1
_cell_length_a                   10.2266(9)
_cell_length_b                   10.7507(11)
_cell_length_c                   11.0355(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1028.20(17)
_computing_data_collection       'CAD-4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM (Fair, 1990)'
_computing_structure_solution    'Simpel-MolEN (Fair, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4415
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.60
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3017
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\sF^2^+(0.02F)^2^+0.10]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          3017
_reflns_number_total             4173
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1131.cif
_cod_data_source_block           CUORTR
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
[\sF^2^+(0.02F)^2^+0.10]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\sF^2^+(0.02F)^2^+0.10]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1028.2(2)
_cod_original_formula_sum        'C42 Cd Cu2 H46 N4 O10'
_cod_database_code               2007940