Complexation with Ligands Containing a Dipyridylmethane Unit. Structures of a Free Ligand and Two Copper(II) Complexes
Ertan, A.; Csöregh, I.; Adolfsson, H.; Moberg, C.; Acta Crystallographica Section C 51 (1995) 385–392; doi:10.1107/S010827019400853X

data_2003223
_publ_section_title
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 Complexation with Ligands Containing a Dipyridylmethane Unit.
 Structures of a Free Ligand and Two Copper(II) Complexes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              385
_journal_page_last               392
_journal_paper_doi               10.1107/S010827019400853X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Adolfsson et al. (1994)'
_chemical_formula_moiety         'C21 H19 Cu1 N3 O6'
_chemical_formula_sum            'C21 H19 Cu N3 O6'
_chemical_formula_weight         472.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.71(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.0497(6)
_cell_length_b                   13.1208(5)
_cell_length_c                   13.5252(5)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      13.2
_cell_volume                     1938.28(16)
_diffrn_measurement_device       'Siemens STOE/AED2'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3756
_diffrn_reflns_theta_max         69.5
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.6207(2)
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   'not available'
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     301
_refine_ls_number_reflns         2687
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00014F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          2687
_reflns_number_total             3381
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1160.cif
_cod_data_source_block           ab1160_structure_2_of_3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00014F^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) +
0.00014F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1938.3(2)
_cod_original_formula_sum        'C21 H19 Cu1 N3 O6'
_cod_database_code               2003223