Mixed-valence Cu^I^–Cu^II^ complexes. Structure of cyanobis(1,10-phenanthroline)copper(II) bis(cyano)(1,10-phenanthroline)cuprate(I) pentahydrate
Dunaj-Jurčo, M.; Potočňák, I.; Cíbik, J.; Kabešová, M.; Kettmann, V.; Mikloš, D.; Acta Crystallographica Section C 49 (1993) 1479–1482; doi:10.1107/S0108270193001775

data_2001445
_publ_section_title
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 Mixed-valence Cu^I^--Cu^II^ complexes. Structure of
 cyanobis(1,10-phenanthroline)copper(II)
 bis(cyano)(1,10-phenanthroline)cuprate(I) pentahydrate
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1479
_journal_page_last               1482
_journal_paper_doi               10.1107/S0108270193001775
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C39 H34 Cu2 N9 O5'
_chemical_formula_weight         835.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                107.32(10)
_cell_angle_beta                 107.11(9)
_cell_angle_gamma                106.79(9)
_cell_formula_units_Z            2
_cell_length_a                   11.483(15)
_cell_length_b                   12.066(15)
_cell_length_c                   15.586(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     1795(4)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5123
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      1.540(10)
_exptl_crystal_density_method    'flotation in bromoform/acetone'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     496
_refine_ls_number_reflns         2658
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.01
_refine_ls_weighting_details     'w = 1.619/[\s^2^(F~o~)+0.00054|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          2658
_reflns_number_total             4684
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1018.cif
_cod_data_source_block           ka1018_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1.619/[\s^2^(F~o~)+0.00054|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.619/[\s^2^(F~o~)+0.00054|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001445