Bis[4-(5-chloro-2-hydroxyphenylimino-<i>N</i>,<i>O</i>:<i>O</i>)-2-penten-2-olato(2–)-<i>O</i>]dicopper(II)
Tahir, M. N.; Ülkü, D.; Atakol, O.; Akay, A.; Acta Crystallographica Section C 52 (1996) 2676–2678; doi:10.1107/S0108270196008529

data_2005563
_publ_section_title
Bis[4-(5-chloro-2-hydroxyphenylimino-<i>N</i>,<i>O</i>:<i>O</i>)-2-penten-2-olato(2--)-<i>O</i>]dicopper(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2676
_journal_page_last               2678
_journal_paper_doi               10.1107/S0108270196008529
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C22 H20 Cl2 Cu2 N2 O4'
_chemical_formula_sum            'C22 H20 Cl2 Cu2 N2 O4'
_chemical_formula_weight         574.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 92.37(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.175(2)
_cell_length_b                   3.845(2)
_cell_length_c                   22.715(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.24
_cell_measurement_theta_min      8.37
_cell_volume                     1062.4(6)
_computing_data_collection       'CAD-4-EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in MolEN'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SIMPEL 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  0.028
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2543
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        1.92
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.29
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1161
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.00029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1161
_reflns_number_total             2423
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1386.cif
_cod_data_source_block           ohcldim
_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/\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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005563