Dichloro(2,6-diacetylpyridine dioxime-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II) 1.5-hydrate
Abboud, K.A.; Palenik, R.C.; Palenik, G.J.; Acta Crystallographica Section C 50 (1994) 525–528; doi:10.1107/S0108270193009746

data_2009655
_publ_section_title
;
 Dichloro(2,6-diacetylpyridine
 dioxime-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')copper(II) 1.5-hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              525
_journal_page_last               528
_journal_paper_doi               10.1107/S0108270193009746
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H28 Cl4 Cu2 N6 O7'
_chemical_formula_weight         709.34
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_type_scat_source
;Cromer & Mann (1968) for non-H atoms with anomalous dispersion
 corrections from Cromer & Liberman (1970), while those of H atoms were
 from Stewart, Davidson & Simpson (1965).
;
_cell_angle_alpha                90.
_cell_angle_beta                 102.62(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   27.048(6)
_cell_length_b                   10.298(2)
_cell_length_c                   20.300(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     5517.8(19)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics
;FUER (S. B. Larson, personal communication) for geometric and
parameter tables
;
_computing_structure_solution    SHELXTL-Plus
_diffrn_measurement_device       'Siemens P3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5282
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 96
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.98
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     362
_refine_ls_number_reflns         2934
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0544
_reflns_number_observed          2934
_reflns_number_total             4870
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            st1070.cif
_cod_data_source_block           st1070_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0004F]^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) +
0.0004F]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5518(2)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               2009655