Bis(1,10-phenanthroline)copper(II)-μ-cyano-cyano(1,10-phenanthroline)copper(I) thiocyanate dihydrate
Potočňák, I.; Dunaj-Jurčo, M.; Kabešová, M.; Mikloš, D.; Kettmann, V.; Acta Crystallographica Section C 50 (1994) 380–383; doi:10.1107/S0108270193008327

data_2009569
_publ_section_title
;Bis(1,10-phenanthroline)copper(II)-\m-cyano-cyano(1,10-phenanthroline)copper(I)
 thiocyanate dihydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              380
_journal_page_last               383
_journal_paper_doi               10.1107/S0108270193008327
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C39 H28 Cu2 N9 O2 S'
_chemical_formula_weight         813.86
_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                65.57(7)
_cell_angle_beta                 64.92(8)
_cell_angle_gamma                65.18(8)
_cell_formula_units_Z            2
_cell_length_a                   12.363(15)
_cell_length_b                   13.134(14)
_cell_length_c                   13.584(12)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      6.95
_cell_measurement_theta_min      3.4
_cell_volume                     1737(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  0.024
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8032
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <6
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      1.500(10)
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.46
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     563
_refine_ls_number_reflns         3733
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.01223F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          3733
_reflns_number_total             7497
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            vs1008.cif
_cod_data_source_block           vs1008_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.01223F^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) +
0.01223F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C39 H28 Cu2 N9 O2 S1'
_cod_database_code               2009569