Vinci, Doriana; Chateigner, Daniel; Personal communication to COD  (2022) –; doi:

data_3000396
_journal_name_full               'Personal communication to COD'
_journal_year                    2022
_chemical_formula_moiety         'C5.00 H15.00 Cl3 N2 O2 Pt1'
_chemical_formula_sum            'C5 H15 Cl3 N2 O2 Pt'
_chemical_formula_weight         436.63
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 108.5780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4485(4)
_cell_length_b                   13.0070(2)
_cell_length_c                   11.9676(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2574.55(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61200
_diffrn_reflns_theta_full        29.542
_diffrn_reflns_theta_max         29.542
_diffrn_reflns_theta_min         1.992
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.499
_exptl_absorpt_correction_T_max  0.24
_exptl_absorpt_correction_T_min  0.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1632.000
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.0040521
_refine_ls_shift/su_mean         0.0002131
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
_refine_ls_wR_factor_all         0.0519
_refine_ls_wR_factor_gt          0.0254
_refine_ls_wR_factor_ref         0.0246
_reflns_limit_h_max              22
_reflns_limit_h_min              -24
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5228
_reflns_number_total             7190
_reflns_threshold_expression     I>2.0\s(I)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C5.00 H15.00 Cl3 N2 O2 Pt1'
_iucr_refine_instructions_details_constraints
                                                                   
BLOCK SCALE X'S, U'S 
EQUIV PART(1001, OCC) PART(1002, OCC) 
WEIGHT -1 PART(1002, OCC) 
EQUIV PART(2001, OCC) PART(2002, OCC) 
WEIGHT -1 PART(2002, OCC) 
RIDE C   ( 100,X'S) H   (1002,X'S) H   (1003,X'S) H   (1001,X'S) 
RIDE C   ( 101,X'S) H   (1012,X'S) H   (1013,X'S) H   (1011,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 303,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 313,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  51,X'S) H   ( 512,X'S) H   ( 511,X'S) H   ( 513,X'S) 
RIDE O   (   1,X'S) H   (   1,X'S) 
RIDE O   (   2,X'S) H   (   2,X'S) 
RIDE O   (   3,X'S) H   (   3,X'S) 
RIDE O   (   4,X'S) H   (   4,X'S) 
RIDE N   (   1,X'S) H   (  10,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE N   (   2,X'S) H   (  20,X'S) 
RIDE N   (   3,X'S) H   (  30,X'S) H   (  32,X'S) H   (  31,X'S) 
RIDE N   (   4,X'S) H   (  40,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 402,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 413,X'S) H   ( 412,X'S) H   ( 411,X'S) 
RIDE C   (  80,X'S) H   ( 803,X'S) H   ( 802,X'S) H   ( 801,X'S) 
RIDE C   (  81,X'S) H   ( 813,X'S) H   ( 812,X'S) H   ( 811,X'S) 
RIDE C   (  90,X'S) H   ( 903,X'S) H   ( 902,X'S) H   ( 901,X'S) 
RIDE C   (  91,X'S) H   ( 913,X'S) H   ( 912,X'S) H   ( 911,X'S) 
END                                                                             
;
_refine_ls_weighting_scheme      calc
_cod_data_source_file            aquo_complex.cif
_cod_data_source_block           aquo-platinum
_cod_depositor_comments
;Releasing structure 3000396 into public domain as personal
 communication to COD.
;
_cod_database_code               3000396
_cod_database_fobs_code          3000396
_iucr_refine_instructions_details_restraints
;
                                                                   
SAME  C(2)  C(50)  C(40)  C(31) AND 
CONT  C(2)  C(51)  C(41)  C(30) 
SIMU  C(2)  C(50)  C(40)  C(31) AND 
CONT  C(2)  C(51)  C(41)  C(30) 
DELU  C(2)  C(50)  C(40)  C(31) AND 
CONT  C(2)  C(51)  C(41)  C(30) 
SAME  C(7)  C(91)  C(80)  C(100)  AND 
CONT    C(7)  C(90)  C(81) C(101) 
SIMU 0.002 C(7)  C(91)  C(80)  C(100)  AND 
CONT    C(7)  C(90)  C(81) C(101) 
DELU 0.002  C(7)  C(91)  C(80)  C(100)  AND 
CONT    C(7)  C(90)  C(81) C(101) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;