{4'-[4-(4,4'-Bipyridin-1-ylmethyl)phenyl]-2,2':6',2''-terpyridine}chloridoplatinum(II) bis(perchlorate) acetonitrile disolvate sesquihydrate
Zhang, Guiju; Li, Quan; Fu, Wenfu; Wang, Daqi; Acta Crystallographica Section E 66 (2010) m681–; doi:10.1107/S1600536810017782

data_2226295
_publ_section_title
;
 {4'-[4-(4,4'-Bipyridin-1-ylmethyl)phenyl]-2,2':6',2''-terpyridine}chloridoplatinum(II)
 bis(perchlorate) acetonitrile disolvate sesquihydrate
;
_journal_coeditor_code           SJ2800
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m681
_journal_paper_doi               10.1107/S1600536810017782
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Pt Cl (C32 H24 N5)] (Cl O4)2, 2C2 H3 N, 1.5H2 O'
_chemical_formula_moiety
;
(C32 H24 Cl N5 Pt 2+), 2(C2 H3 N) 2(Cl O4), 1.5(H2 O)
;
_chemical_formula_sum            'C36 H33 Cl3 N7 O9.5 Pt'
_chemical_formula_weight         1017.14
_chemical_name_systematic
;
{4'-[4-(4,4'-Bipyridin-1-ylmethyl)phenyl]-2,2':6',2''-
terpyridine}chloridoplatinum(II) bis(perchlorate) acetonitrile disolvate
sesquihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3990(15)
_cell_length_b                   14.5018(15)
_cell_length_c                   41.279(4)
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.963
_cell_volume                     8020.7(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1430
_diffrn_reflns_av_sigmaI/netI    0.1881
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            41405
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  0.5508
_exptl_absorpt_correction_T_min  0.5200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.133
_refine_diff_density_min         -1.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         14131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.2257
_refine_ls_R_factor_gt           0.1138
_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^)+(0.1592P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2945
_refine_ls_wR_factor_ref         0.3388
_reflns_number_gt                5677
_reflns_number_total             14131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2800.cif
_cod_data_source_block           I
_cod_original_cell_volume        8020.8(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C36 H33 Cl3 N7 O9.5 Pt1'
_cod_database_code               2226295
_cod_database_fobs_code          2226295