Low-dimensional compounds containing cyanido groups. XXIV. Crystal structure, spectroscopic and thermal properties of two Cu(II) tetracyanidoplatinate complexes with tetradentate N-donor ligands
Martin Vavra; Ivan Potocnak; Michal Dusek; Inorganica Chimica Acta  (2014) 441–448; doi:10.1016/j.ica.2013.09.016

data_1543995
_publ_section_title
;
 Low-dimensional compounds containing cyanido groups. XXIV. Crystal
 structure, spectroscopic and thermal properties of two Cu(II)
 tetracyanidoplatinate complexes with tetradentate N-donor ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              441
_journal_page_last               448
_journal_paper_doi               10.1016/j.ica.2013.09.016
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C16 H36 Cu2 N12 Pt, C4 N4 Pt'
_chemical_formula_sum            'C20 H36 Cu2 N16 Pt2'
_chemical_formula_weight         1017.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.879(3)
_cell_angle_beta                 109.154(4)
_cell_angle_gamma                95.967(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8153(4)
_cell_length_b                   12.1328(5)
_cell_length_c                   14.3022(6)
_cell_measurement_reflns_used    8312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4912
_cell_measurement_theta_min      2.6956
_cell_volume                     1593.74(12)
_computing_cell_refinement
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_data_collection
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_data_reduction
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'DIAMOND 2.1e (Brandenburg, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23823
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    10.105
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.18 (release 25-02-2008 CrysAlis171 .NET)
(compiled Feb 25 2008,13:00:02)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.7186
_exptl_crystal_size_mid          0.2649
_exptl_crystal_size_min          0.0786
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0083P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0346
_reflns_number_gt                3605
_reflns_number_total             6257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-441-448-1.cif
_cod_data_source_block           exp_018-full
_cod_depositor_comments
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The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.016' was changed to
'10.1016/j.ica.2013.09.016'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
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_cod_original_cell_volume        1593.74(11)
_cod_database_code               1543995