Discrete and polymeric heteronuclear constructs derived from triangular 2,2'-bipyrazine complexes of cis-a2Pt(II) (with a = NH3 or a2 = en).
Galstyan, Anzhela; Sanz Miguel, Pablo J.; Weise, Katrin; Lippert, Bernhard; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16151–16161; doi:10.1039/c3dt51589c

data_7023614
_publ_section_title
;
 Discrete and polymeric heteronuclear constructs derived from triangular
 2,2'-bipyrazine complexes of cis-a2Pt(II) (with a = NH3 or a2 = en).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16151
_journal_page_last               16161
_journal_paper_doi               10.1039/c3dt51589c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C60 H96 Cu4 N36 O6 Pt6, 20(N O3), 22(H2 O)'
_chemical_formula_sum            'C60 H140 Cu4 N56 O88 Pt6'
_chemical_formula_weight         4478.98
_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
_audit_creation_date             2009-02-26T17:30:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                98.906(3)
_cell_angle_beta                 108.024(3)
_cell_angle_gamma                115.872(3)
_cell_formula_units_Z            1
_cell_length_a                   14.7659(5)
_cell_length_b                   15.7964(6)
_cell_length_c                   17.9343(6)
_cell_measurement_reflns_used    13057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2485
_cell_measurement_theta_min      2.284
_cell_volume                     3367.6(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.37 (release 24-10-2008 CrysAlis171 .NET)
(compiled Oct 24 2008,09:44:38)
;
_computing_molecular_graphics    'POV-Ray for Windows (version 3.6)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.84
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30149
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    6.956
_exptl_absorpt_correction_T_max  0.249
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.65
_refine_diff_density_min         -3.87
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         14061
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                9454
_reflns_number_total             14061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51589c.txt
_cod_data_source_block           1
_cod_original_cell_volume        3367.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023614