Cyanobis(1,10-phenanthroline)copper(II) Tricyanomethanide Dihydrate
Potočňák, I.; Dunaj-Jurčo, M.; Mikloš, D.; Jäger, L.; Acta Crystallographica Section C 52 (1996) 48–50; doi:10.1107/S0108270195008638

data_2004397
_publ_section_title
;
 Cyanobis(1,10-phenanthroline)copper(II) Tricyanomethanide Dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              48
_journal_page_last               50
_journal_paper_doi               10.1107/S0108270195008638
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Cu(CN)(C12 H8 N2)~2~] [C(CN)~3~] ,2H~2~O'
_chemical_formula_structural     '[Cu(CN)(C12 H8 N2)~2~] [C(CN)~3~]  ,2H~2~O'
_chemical_formula_sum            'C29 H20 Cu N8 O2'
_chemical_formula_weight         576.07
_chemical_name_systematic
;
Bis(1,10-phenanthroline)cyanocopper(II) Tricyanomethanide Dihydrate.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.36(2)
_cell_angle_beta                 84.28(2)
_cell_angle_gamma                83.07(2)
_cell_formula_units_Z            2
_cell_length_a                   10.262(3)
_cell_length_b                   10.595(3)
_cell_length_c                   11.950(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.87
_cell_measurement_theta_min      4.85
_cell_volume                     1283.2(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~ diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4530
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    'flotation in benzene-bromoform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.913
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_obs          0.0438
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1196
_refine_ls_wR_factor_obs         0.1084
_reflns_number_observed          2771
_reflns_number_total             4530
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1132.cif
_cod_data_source_block           ft3a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^) + (0.0627P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2004397