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_7023616
_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_absolute_configuration ad
_chemical_formula_moiety
'C30 H56 Cd2 N18 O7 Pt3, Cd H12 O6, 6(O4 S), 15(H2 O)'
_chemical_formula_sum            'C30 H98 Cd3 N18 O52 Pt3 S6'
_chemical_formula_weight         2658.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-08-09T13:38:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4445(4)
_cell_length_b                   19.8624(7)
_cell_length_c                   27.9292(12)
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1058
_cell_measurement_theta_min      2.2675
_cell_volume                     8013.0(5)
_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 0.99
_diffrn_measured_fraction_theta_max 0.845
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.1531
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25518
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    6.269
_exptl_absorpt_correction_T_max  0.534
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             5176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.972
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6916 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.011(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         16849
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      2.535
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                10509
_reflns_number_total             16849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51589c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7023616