Bis{(μ-acetato)[μ-bis(salicylidene)-1,3-propanediaminato]copper(II)}copper(II) dioxane solvate
Atakol, Orhan; Arici, Cengiz; Ercan, Filiz; Ülkü, Dinçer; Acta Crystallographica Section C 55 (1999) 511–513; doi:10.1107/S0108270198014334

data_2008320
_publ_section_title
;Bis{(\m-acetato)[\m-bis(salicylidene)-1,3-propanediaminato]copper(II)}copper(II)
 dioxane solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              511
_journal_page_last               513
_journal_paper_doi               10.1107/S0108270198014334
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Cu3 (C2 H3 O2 )2 (C17 H16 N2 O2)2 ].C4 H8 O2'
_chemical_formula_sum            'C42 H46 Cu3 N4 O10'
_chemical_formula_weight         957.476
_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                63.847(2)
_cell_angle_beta                 72.015(3)
_cell_angle_gamma                79.359(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0761(12)
_cell_length_b                   10.6819(13)
_cell_length_c                   10.9819(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.07
_cell_measurement_theta_min      8.77
_cell_volume                     1007.5(2)
_computing_data_collection       'CAD-4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1998)'
_computing_publication_material  MolEN
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    '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  0.014
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4120
_diffrn_reflns_theta_max         26.42
_diffrn_standards_decay_%        1.26
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Pinacoid
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.139
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.96
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2733
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.00031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
w = 1/[\sF^2^ + (0.02F)^2^ + 0.2] if F^2^ > \sF^2^
 w = 0 if F^2^ < \sF^2^
;
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2733
_reflns_number_total             3926
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            bm1276.cif
_cod_data_source_block           CUCUCU
_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 
;
_cod_original_formula_sum        'C42 H46 N4 O10 Cu3'
_cod_database_code               2008320