A linear trinuclear Cd^II^–Cd^II^–Cd^II^ complex with a μ-acetato bridge: bis{(μ-acetato)[μ-bis(salicylidene)-1,3-propanediaminato]cadmium(II)}cadmium(II)
Atakol, Orhan; Aksu, Mecit; Ercan, Filiz; Arici, Cengiz; Tahir, M. Nawaz; Ülkü, Dinçer; Acta Crystallographica Section C 55 (1999) 1072–1075; doi:10.1107/S0108270199004333

data_2008670
_publ_section_title
;A linear trinuclear Cd^II^--Cd^II^--Cd^II^ complex with a \m-acetato bridge:
 bis{(\m-acetato)[\m-bis(salicylidene)-1,3-propanediaminato]cadmium(II)}cadmium(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1072
_journal_page_last               1075
_journal_paper_doi               10.1107/S0108270199004333
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cd {Cd (C17 H16 N2 O2) (C H3 C O2)}2]'
_chemical_formula_moiety         'C38 H38 Cd3 N4 O8'
_chemical_formula_sum            'C38 H38 Cd3 N4 O8'
_chemical_formula_weight         1015.95
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.000
_cell_angle_beta                 91.762(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.6433(12)
_cell_length_b                   20.6568(13)
_cell_length_c                   8.5187(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.91
_cell_measurement_theta_min      12.04
_cell_volume                     1872.0(3)
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_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       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3669
_diffrn_reflns_theta_max         25.08
_diffrn_standards_decay_%        -0.78
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.74
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.90
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2772
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^ + (0.02F)^2^ + 0.4]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2772
_reflns_number_total             3195
_reflns_observed_criterion       I>1\s(I)
_cod_data_source_file            fr1176.cif
_cod_data_source_block           CDNEW
_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 = 1/[\sF^2^ + (0.02F)^2^ +
0.4]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\sF^2^ +
(0.02F)^2^ + 0.4]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H38 Cd3 N4 O8 '
_cod_database_code               2008670