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_2003224
_publ_section_title
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 Complexation with Ligands Containing a Dipyridylmethane Unit.
 Structures of a Free Ligand and Two Copper(II) Complexes
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_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         'C26 H20 Cu1 N3 O6.5'
_chemical_formula_sum            'C26 H20 Cu N3 O6.5'
_chemical_formula_weight         1084.0
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.40(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.2034(5)
_cell_length_b                   15.4648(13)
_cell_length_c                   14.7073(9)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    295
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_cell_volume                     2266.6(3)
_diffrn_measurement_device       'Siemens STOE/AED2'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4385
_diffrn_reflns_theta_max         69.6
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
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_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.5883(1)
_exptl_crystal_description       irregular
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_exptl_crystal_size_min          0.19
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_refine_ls_goodness_of_fit_obs   'not available'
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     350
_refine_ls_number_reflns         2674
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00107F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          2674
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_reflns_observed_criterion       I>3\s(I)
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00107F^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) +
0.00107F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2266.3(2)
_cod_original_formula_sum        'C26 H20 Cu1 N3 O6.5'
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