(1<i>H</i>-Pyrazole-κ<i>N</i>^2^)(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')platinum(II) bis(perchlorate) nitromethane monosolvate
Akerman, Matthew; Akerman, Kate; Jaganyi, Deogratius; Reddy, Desigan; Acta Crystallographica Section C 67 (2011) m290–m292; doi:10.1107/S0108270111026011

data_2018223
_publ_section_title
;
 (1<i>H</i>-Pyrazole-\k<i>N</i>^2^)(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')platinum(II)
 bis(perchlorate) nitromethane monosolvate
;
_journal_coeditor_code           OV3005
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m290
_journal_page_last               m292
_journal_paper_doi               10.1107/S0108270111026011
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Pt (C15 H11 N3) (C3 H4 N2)] (Cl O4)2, C H3 N O2'
_chemical_formula_moiety         'C18 H15 N5 Pt 2+, 2(Cl O4 -), C H3 N O2'
_chemical_formula_sum            'C19 H18 Cl2 N6 O10 Pt'
_chemical_formula_weight         756.38
_chemical_name_common            '[Pt(terpy)(pyz)](ClO4)2(CH3NO2)'
_chemical_name_systematic
;
(1<i>H</i>-Pyrazole-\k<i>N</i>^2^)(2,2':6',2''-terpyridine-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')platinum(II) bis(perchlorate)
nitromethane monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 111.311(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.351(5)
_cell_length_b                   11.534(4)
_cell_length_c                   14.075(5)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.9
_cell_volume                     2472.9(14)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 CCD'
_diffrn_measurement_method       '\w scans at fixed \q angles'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16387
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.957
_exptl_absorpt_correction_T_max  0.3821
_exptl_absorpt_correction_T_min  0.1244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.239
_refine_diff_density_min         -1.681
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                3848
_reflns_number_total             4877
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ov3005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018223
_cod_database_fobs_code          2018223