(Dicyanamido)bis(1,10-phenanthroline)copper(II) Tricyanomethanide
Potočňák, I.; Dunaj-Jurčo, M.; Mikloš, D.; Jäger, L.; Acta Crystallographica Section C 52 (1996) 1653–1655; doi:10.1107/S010827019600296X

data_2005140
_publ_section_title
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 (Dicyanamido)bis(1,10-phenanthroline)copper(II) Tricyanomethanide
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1653
_journal_page_last               1655
_journal_paper_doi               10.1107/S010827019600296X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C2 N3) (C12 H8 N2)2] (C4 N3)'
_chemical_formula_moiety         '[Cu(phen)~2~N(CN)~2~] + [C(CN)~3~] -'
_chemical_formula_structural     '[Cu(phen)~2~N(CN)~2~]^+^[C(CN)~3~]^-^'
_chemical_formula_sum            'C30 H16 Cu N10'
_chemical_formula_weight         580.07
_chemical_name_systematic
;
Dicyanamidebis(1,10-phenanthroline)copper(II) Tricyanomethanide.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.22(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.080(7)
_cell_length_b                   12.972(7)
_cell_length_c                   19.874(13)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.66
_cell_measurement_theta_min      3.82
_cell_volume                     2557(3)
_computing_cell_refinement       'SYNTEX P21 software'
_computing_data_collection       'SYNTEX P21 software'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4505
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      1.460(10)
_exptl_crystal_density_method
'flotation in a mixture of CCl~4~--CHBr~3~ and benzene'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.145
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.6875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1284
_refine_ls_wR_factor_obs         0.1013
_reflns_number_observed          2477
_reflns_number_total             4242
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1175.cif
_cod_data_source_block           ft5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0646P)^2^+0.6875P] 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^)+(0.0646P)^2^+0.6875P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2557.(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005140