An acetonitrile solvatomorph of dichlorido(1,10-phenanthroline-5,6-dione)platinum(II)
Hamala, Amanda; Fritz, Carissa; Rawji, Gulnar; Lynch, Vincent; Acta Crystallographica Section E 70 (2014) m11–m12; doi:10.1107/S160053681303256X

data_2239133
_publ_section_title
;
 An acetonitrile solvatomorph of
 dichlorido(1,10-phenanthroline-5,6-dione)platinum(II)
;
_journal_coeditor_code           MW2118
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m11
_journal_page_last               m12
_journal_paper_doi               10.1107/S160053681303256X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Pt Cl2 (C12 H6 N2 O2)], C2 H3 N'
_chemical_formula_moiety         'C12 H6 Cl2 N2 O2 Pt, C2 H3 N'
_chemical_formula_sum            'C14 H9 Cl2 N3 O2 Pt'
_chemical_formula_weight         517.23
_chemical_name_systematic
;
Dichlorido(1,10-phenanthroline-5,6-dione-\
\k^2^<i>N</i>,<i>N</i>')platinum(II) acetonitrile monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.0740(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7285(2)
_cell_length_b                   22.6380(6)
_cell_length_c                   9.7561(3)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1471.32(7)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11801
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    9.909
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(XPREP in SHELXL/PC; Sheldrick, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.298
_refine_ls_extinction_coef       0.0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2013 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+7.4291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2837
_reflns_number_total             3345
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2118sup1.cf
_cod_data_source_block           I
_cod_database_code               2239133
_cod_database_fobs_code          2239133
_shelx_estimated_absorpt_t_min   0.110
_shelx_estimated_absorpt_t_max   0.637
_shelx_hkl_checksum              49847
_shelx_res_checksum              83780
_shelxl_version_number           .2013