Crystal structure of {bis[2-(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)ethyl]amine-κ<i>N</i>}chloridoplatinum(II) chloride dihydrate
Mendoza, María de los Angeles; Bernès, Sylvain; Mendoza-Díaz, Guillermo; Acta Crystallographica Section E 71 (2015) m98–m99; doi:10.1107/S2056989015005307

data_2240517
_publ_section_title
;
 Crystal structure of
 {bis[2-(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)ethyl]amine-\k<i>N</i>}chloridoplatinum(II)
 chloride dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m98
_journal_page_last               m99
_journal_paper_doi               10.1107/S2056989015005307
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pt Cl (C14 H23 N5)] Cl, 2H2 O'
_chemical_formula_moiety         'C14 H23 Cl N5 Pt +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C14 H27 Cl2 N5 O2 Pt'
_chemical_formula_weight         563.39
_chemical_name_systematic
'{Bis[2-(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)ethyl]amine-\k<i>N</i>}chloridoplatinum(II) chloride dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.944(4)
_cell_length_b                   22.523(4)
_cell_length_c                   11.783(2)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.57
_cell_volume                     1989.3(11)
_computing_cell_refinement
;
XSCANS (Siemens, 1996)
;
_computing_data_collection
;
XSCANS (Siemens, 1996)
;
_computing_data_reduction
;
XSCANS (Siemens, 1996)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)'
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4492
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.808
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.339
_exptl_absorpt_correction_T_max  0.1106
_exptl_absorpt_correction_T_min  0.0242
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Walker & Stuart, 1983)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.957
_refine_diff_density_min         -1.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0808P)^2^+10.4703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                3032
_reflns_number_total             3482
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hp2070sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1989.1(11)
_cod_database_code               2240517
_cod_database_fobs_code          2240517
_shelx_hkl_checksum              69403
_shelx_res_checksum              21191