{[μ-Bis(salicylidene)-1,3-propanediaminato]-copper(II)}dibromomercury(II)
Kaynak, F. Betül; Ülkü, Dinçer; Atakol, Orhan; Durmus̨, Sefa; Acta Crystallographica Section C 55 (1999) 1784–1785; doi:10.1107/S0108270199009191

data_2009165
_publ_section_title
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 {[\m-Bis(salicylidene)-1,3-propanediaminato]-copper(II)}dibromomercury(II)
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1784
_journal_page_last               1785
_journal_paper_doi               10.1107/S0108270199009191
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu Hg Br2 (C17 H16 N2 O2)]'
_chemical_formula_moiety         'C17 H16 Br2 Cu Hg N2 O2'
_chemical_formula_sum            'C17 H16 Br2 Cu Hg N2 O2'
_chemical_formula_weight         704.277
_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                97.054(9)
_cell_angle_beta                 105.340(9)
_cell_angle_gamma                106.471(9)
_cell_formula_units_Z            2
_cell_length_a                   9.0081(10)
_cell_length_b                   9.5235(10)
_cell_length_c                   11.9340(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     924.90(19)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEP (Johnson, 1965)'
_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
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3547
_diffrn_reflns_theta_max         25.9
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.7
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_correction_T_min  0.222
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2713
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.032
_reflns_number_gt                2713
_reflns_number_total             3370
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            os1060.cif
_cod_data_source_block           HGCUBR2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2009165