Isothiocyanatobis(1,10-phenanthroline)copper(II) Dicyanonitrosomethanide
Potočňák, I.; Dunaj-Jurčo, M.; Mikloš, D.; Kabešová, M.; Jäger, L.; Acta Crystallographica Section C 51 (1995) 1291–1293; doi:10.1107/S0108270195001946

data_2003683
_publ_section_title
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 Isothiocyanatobis(1,10-phenanthroline)copper(II)
 Dicyanonitrosomethanide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1291
_journal_page_last               1293
_journal_paper_doi               10.1107/S0108270195001946
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         '[Cu (NCS)(C12 H8 N2 )2 ][ONC(CN)2 ]'
_chemical_formula_structural     '[Cu (NCS)(C12 H8 N2 )2 ][ONC(CN)2 ]'
_chemical_formula_sum            'C28 H16 Cu N8 O S'
_chemical_formula_weight         576.09
_chemical_name_systematic
;
 ?
;
_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                99.59(4)
_cell_angle_beta                 98.00(4)
_cell_angle_gamma                110.59(4)
_cell_formula_units_Z            2
_cell_length_a                   7.937(4)
_cell_length_b                   11.249(6)
_cell_length_c                   15.144(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      10.68
_cell_measurement_theta_min      4.60
_cell_volume                     1219.1(11)
_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    'XFPS (Pavel\<c\'ik, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Syntex P21 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5656
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      1.54(1)
_exptl_crystal_density_method    'flotation in CCl~4~-CHBr~3~'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .438
_refine_diff_density_min         -.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)+(0.0661P)^2^ + 0.3278P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1318
_refine_ls_wR_factor_obs         0.1112
_reflns_number_observed          3721
_reflns_number_total             5656
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1099.cif
_cod_data_source_block           p28bi2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0661P)^2^ + 0.3278P]' 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^)+(0.0661P)^2^ + 0.3278P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1219.1(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2003683