Structure of a mixed-valence copper complex with 1,10-phenanthroline and pseudohalogenide ligands
Dunaj-Jurčo, M.; Kabešová, M.; Kettmann, V.; Císařová, I.; Mikloš, D.; Acta Crystallographica Section C 49 (1993) 1476–1479; doi:10.1107/S0108270193000745

data_2001444
_publ_section_title
;
 Structure of a mixed-valence copper complex with 1,10-phenanthroline
 and pseudohalogenide ligands
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1476
_journal_page_last               1479
_journal_paper_doi               10.1107/S0108270193000745
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C39 H24 Cu2 N9 S0.9 Se1.1,0.5(C2 H6 O1)'
_chemical_formula_sum            'C40 H27 Cu2 N9 O0.5 S0.9 Se1.1'
_chemical_formula_weight         884.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source
' International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 94.01(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.792(18)
_cell_length_b                   16.491(18)
_cell_length_c                   24.28(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     7107(16)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4138
_diffrn_reflns_theta_max         21
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      1.660(10)
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.19
_refine_ls_goodness_of_fit_obs   2.16
_refine_ls_number_parameters     469
_refine_ls_number_reflns         1948
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.24
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + (0.03F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1948
_reflns_number_total             3954
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ka1017.cif
_cod_data_source_block           ka1017_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
(0.03F~o~^2^)^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~o~) + (0.03F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7105
_cod_database_code               2001444