Bis{[μ-<i>N,N</i>'-bis(salicylidene)-1,4-butanediamine-<i>N,N</i>',<i>O,O</i>'-copper(II)]-μ-chloro-chloromercury(II)}
Ercan, Ismail; Ercan, Filiz; Arici, Cengiz; Atakol, Orhan; Acta Crystallographica Section C 58 (2002) m137–m138; doi:10.1107/S0108270101019709

data_2012487
_publ_section_title
Bis{[\m-<i>N,N</i>'-bis(salicylidene)-1,4-butanediamine-<i>N,N</i>',<i>O,O</i>'-copper(II)]-\m-chloro-chloromercury(II)}
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m137
_journal_page_last               m138
_journal_paper_doi               10.1107/S0108270101019709
_journal_volume                  58
_journal_year                    2002
_chemical_formula_analytical     'C18.28 H18.60 Cl2.02 Cu1.00 Hg N2.04 O2'
_chemical_formula_iupac          '[(Cu Hg Cl2)2(C18 H18 N2 O2)2]'
_chemical_formula_moiety         'C36 H36 Cl4 Cu2 Hg2 N4 O4'
_chemical_formula_sum            'C36 H36 Cl4 Cu2 Hg2 N4 O4'
_chemical_formula_weight         1258.74
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                72.440(2)
_cell_angle_beta                 69.285(3)
_cell_angle_gamma                73.023(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9927(12)
_cell_length_b                   9.4979(13)
_cell_length_c                   13.0245(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      18.08
_cell_measurement_theta_min      10.22
_cell_volume                     970.4(2)
_computing_cell_refinement       'SHELXL97 (Sheldrick, 1997b)'
_computing_data_collection       'CAD-4 EXPRESS(Enraf-Nonius, 1993)'
_computing_molecular_graphics    'ORTEP(II) (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_measurement_device       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4114
_diffrn_reflns_theta_max         26.29
_diffrn_standards_decay_%        .287
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.287
_exptl_absorpt_correction_T_max  .4569
_exptl_absorpt_correction_T_min  .2581
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.154
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .922
_refine_diff_density_min         -.188
_refine_ls_extinction_coef       .0026(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .0570
_refine_ls_shift/su_max          .003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1197P)^2^+0.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1487
_reflns_number_gt                3482
_reflns_number_total             3932
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            br1346.cif
_cod_data_source_block           I
_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_database_code               2012487