Crystallization experiments with the dinuclear chelate ring complex di-μ-chlorido-bis[(η^2^-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-κ<i>C</i>^1^)platinum(II)]
Nguyen Thi Thanh, Chi; Pham Van, Thong; Le Thi Hong, Hai; Van Meervelt, Luc; Acta Crystallographica Section C 72 (2016) 758–764; doi:10.1107/S2053229616015151

data_2020591
_publ_section_title
;
 Crystallization experiments with the dinuclear chelate ring complex
 di-\m-chlorido-bis[(\h^2^-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-\k<i>C</i>^1^)platinum(II)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              758
_journal_page_last               764
_journal_paper_doi               10.1107/S2053229616015151
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Pt (C15 H19 Cl O4) Cl (C2 H3 N)], H2 O'
_chemical_formula_moiety         'C17 H22 Cl N O4 Pt, H2 O'
_chemical_formula_sum            'C17 H24 Cl N O5 Pt'
_chemical_formula_weight         552.91
_chemical_name_systematic
;
(Acetonitrile-\k<i>N</i>)(\h^2^-2-allyl-4-methoxy-5-{[(propan-2-yloxy)\
carbonyl]methoxy}phenyl-\k<i>C</i>^1^)chloridoplatinum(II) monohydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                76.670(4)
_cell_angle_beta                 89.496(3)
_cell_angle_gamma                82.641(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3747(4)
_cell_length_b                   10.5732(5)
_cell_length_c                   11.0883(4)
_cell_measurement_reflns_used    7067
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.1830
_cell_measurement_theta_min      2.9460
_cell_volume                     947.30(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova (single source at offset, Eos detector) diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12209
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.956
_exptl_absorpt_coefficient_mu    7.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.918
_refine_diff_density_min         -1.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3871
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.1035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                3646
_reflns_number_total             3871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3638sup1.cif
_cod_data_source_block           II
_cod_database_code               2020591
_cod_database_fobs_code 2020591