{[μ-<i>N</i>,<i>N</i>'-Bis(salicylidene)-1,3-propanediaminato]-copper(II)}dichloromercury(II)
Atakol, Orhan; Arıcı, Cengiz; Tahir, M. Nawaz; Kenar, Adnan; Ülkü, Dinçer; Acta Crystallographica Section C 55 (1999) 1416–1418; doi:10.1107/S0108270199007076

data_2008868
_publ_section_title
{[\m-<i>N</i>,<i>N</i>'-Bis(salicylidene)-1,3-propanediaminato]-copper(II)}dichloromercury(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1416
_journal_page_last               1418
_journal_paper_doi               10.1107/S0108270199007076
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu Hg Cl2 (C17 H16 N2 O2)]'
_chemical_formula_moiety         'C17 H16 Cl2 Cu Hg N2 O2 '
_chemical_formula_sum            'C17 H16 Cl2 Cu Hg N2 O2'
_chemical_formula_weight         615.37
_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                95.977(2)
_cell_angle_beta                 106.464(3)
_cell_angle_gamma                107.763(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9427(12)
_cell_length_b                   9.4190(13)
_cell_length_c                   11.9415(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      11.61
_cell_volume                     898.4(2)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'SIR in 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  0.010
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3327
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        -1.47
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.04
_exptl_absorpt_correction_T_max  0.285
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_absorpt_process_details   '(Fair, 1990)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pinakoid
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.94
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2687
_refine_ls_R_factor_gt           0.019
_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         0.025
_reflns_number_gt                2687
_reflns_number_total             3159
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1333.cif
_cod_data_source_block           CUCLHG
_cod_depositor_comments
;
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 
;
_cod_original_formula_sum        'C17 H16 Cl2 Cu Hg N2 O2 '
_cod_database_code               2008868