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_1543996
_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         'C28 H66 Cu3 N16 Pt, (C4 N4 Pt)2, (H2O)13'
_chemical_formula_sum            'C36 H92 Cu3 N24 O13 Pt3'
_chemical_formula_weight         1845.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3173(2)
_cell_length_b                   16.6679(2)
_cell_length_c                   20.9465(2)
_cell_measurement_reflns_used    66257
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.4998
_cell_measurement_theta_min      2.8450
_cell_volume                     6394.75(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      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Atlas (Gemini ultra Cu)'
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0022
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12536
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    7.588
_exptl_absorpt_correction_T_max  0.319
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3604
_exptl_crystal_size_max          0.2952
_exptl_crystal_size_mid          0.2263
_exptl_crystal_size_min          0.2173
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.010
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0022
_refine_ls_R_factor_gt           0.0017
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0023P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0034
_refine_ls_wR_factor_ref         0.0034
_reflns_number_gt                11809
_reflns_number_total             12536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-441-448-2.cif
_cod_data_source_block           cu-bapen
_cod_depositor_comments
;
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 
;
_cod_database_code               1543996