Crystal structures of organoplatinum complexes containing alkyleugenoxyacetate and <i>p</i>-chloroaniline
Le Thi Hong, Hai; Dao Thi Bich, Diep; Nguyen Bich, Ngan; Van Meervelt, Luc; Acta Crystallographica Section E 72 (2016) 912–917; doi:10.1107/S2056989016008872

data_2241706
_publ_section_title
;
 Crystal structures of organoplatinum complexes containing
 alkyleugenoxyacetate and <i>p</i>-chloroaniline
;
_journal_coeditor_code           RZ5189
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              912
_journal_page_last               917
_journal_paper_doi               10.1107/S2056989016008872
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Pt Cl2 (C6 H6 Cl N) (C14 H18 O4)]'
_chemical_formula_moiety         'C20 H24 Cl3 N O4 Pt'
_chemical_formula_sum            'C20 H24 Cl3 N O4 Pt'
_chemical_formula_weight         643.84
_chemical_name_systematic
<i>trans</i>-Dichlorido(4-chloroaniline-\k<i>N</i>){4-ethoxycarbonylmethoxy-3-methoxy-1-[(2,3-\h)-prop-2-en-1-yl]benzene}platinum(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                97.302(3)
_cell_angle_beta                 99.706(3)
_cell_angle_gamma                92.572(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9093(3)
_cell_length_b                   10.0102(3)
_cell_length_c                   11.1414(4)
_cell_measurement_reflns_used    10730
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.9660
_cell_measurement_theta_min      3.2010
_cell_volume                     1078.02(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Agilent SuperNova diffractometer (single source at offset, Eos detector)
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22329
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.831
_exptl_absorpt_coefficient_mu    6.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.963
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+3.1214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                4177
_reflns_number_total             4378
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           II
_cod_original_cell_volume        1078.01(6)
_cod_database_code               2241706
_cod_database_fobs_code 2241706