Tetrachlorobis(2-pyridone)-bis(μ~2~-2-pyridone)-dicopper
Blake, A. J.; Winpenny, R. E. P.; Acta Crystallographica Section C 49 (1993) 799–801; doi:10.1107/S010827019201117X

data_2001815
_publ_section_title
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 Tetrachlorobis(2-pyridone)-bis(\m~2~-2-pyridone)-dicopper
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              799
_journal_page_last               801
_journal_paper_doi               10.1107/S010827019201117X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H20 Cl4 Cu2 N4 O4'
_chemical_formula_weight         649.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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           'inlaid except for Cu (Cromer & Mann, 1968)'
_cell_angle_alpha                90
_cell_angle_beta                 99.061(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1490(9)
_cell_length_b                   19.371(3)
_cell_length_c                   13.7536(14)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     2407.1(5)
_diffrn_measurement_device       'Sto\"e Stadi-4 four circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3259
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <=+-1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.26
_exptl_absorpt_correction_T_max  0.1592
_exptl_absorpt_correction_T_min  0.0615
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment
'Treatment of H atoms: in calculated positions with fixed U~iso~ = 0.08 \%A^2^'
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2064
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00009F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0417
_reflns_number_observed          2064
_reflns_number_total             3259
_reflns_observed_criterion       F>=4\s(F)
_cod_data_source_file            ha1013.cif
_cod_data_source_block           ha1013_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00009F^2^]' 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)+0.00009F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2407
_cod_database_code               2001815