Isothiocyanatobis(1,10-phenanthroline)copper(II) Tricyanomethanide
Potočňák, I.; Dunaj-Jurčo, M.; Mikloš, D.; Jäger, L.; Acta Crystallographica Section C 52 (1996) 532–535; doi:10.1107/S0108270195007487

data_2004626
_publ_section_title
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 Isothiocyanatobis(1,10-phenanthroline)copper(II) Tricyanomethanide
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              532
_journal_page_last               535
_journal_paper_doi               10.1107/S0108270195007487
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C29 H16 Cu N8 S'
_chemical_formula_structural     '[Cu(phen)~2~(NCS)]^+^[C(CN)~3~]^-^'
_chemical_formula_sum            'C29 H16 Cu N8 S'
_chemical_formula_weight         572.10
_chemical_name_systematic
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Isothiocyanatobis(1,10-phenanthroline)copper(II) Tricyanomethanide
;
_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                96.01(3)
_cell_angle_beta                 98.93(3)
_cell_angle_gamma                108.00(3)
_cell_formula_units_Z            2
_cell_length_a                   7.930(4)
_cell_length_b                   11.018(4)
_cell_length_c                   15.512(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      12.64
_cell_measurement_theta_min      4.75
_cell_volume                     1256.4(10)
_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  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0414
_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       -20
_diffrn_reflns_number            4435
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_meas      1.49
_exptl_crystal_density_method    'flotation in benzene-bromophorme'
_exptl_crystal_description       prism
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.969
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_obs          0.0460
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0930P)^2^ +0.5345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1459
_refine_ls_wR_factor_obs         0.1198
_reflns_number_observed          3221
_reflns_number_total             4435
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1130.cif
_cod_data_source_block           ft1bc
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0930P)^2^ +0.5345P] 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^)+(0.0930P)^2^ +0.5345P] 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        1256.4(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2004626