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

data_3000397
_journal_name_full               'Personal communication to COD'
_journal_year                    2022
_chemical_formula_moiety         'C5 H12 Cl3 N2 Pt1'
_chemical_formula_sum            'C5 H12 Cl3 N2 Pt'
_chemical_formula_weight         401.61
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.654(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   37.154(2)
_cell_length_b                   5.9294(3)
_cell_length_c                   21.8080(12)
_cell_measurement_reflns_used    2780
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      5
_cell_volume                     4626.1(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.084
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22391
_diffrn_reflns_theta_full        23.266
_diffrn_reflns_theta_max         23.266
_diffrn_reflns_theta_min         1.940
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.775
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.56
_refine_diff_density_min         -2.07
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0570
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         1840
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0022650
_refine_ls_shift/su_mean         0.0001637
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0416
_reflns_limit_h_max              39
_reflns_limit_h_min              -40
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2060
_reflns_number_total             3328
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            pivalonitrili.cif
_cod_data_source_block           platinum_pivnit
_cod_depositor_comments
;Releasing structure 3000397 into public domain as personal
 communication to COD.
;
_cod_original_cell_volume        4626.2(4)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C5 H12 Cl3 N2 Pt1'
_cod_database_code               3000397
_cod_database_fobs_code          3000397
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIV PART(1001, OCC) PART(1002, OCC) 
WEIGHT -1 PART(1002, OCC) 
RIDE N   (   3,X'S) H   (  36,X'S) H   (  34,X'S) H   (  35,X'S) 
RIDE N   (   1,X'S) H   (  13,X'S) H   (  12,X'S) H   (  11,X'S) 
RIDE C   (   3,X'S) H   (  33,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) H   (  43,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  53,X'S) H   (  52,X'S) 
RIDE C   (  81,X'S) H   ( 812,X'S) H   ( 811,X'S) H   ( 813,X'S) 
RIDE C   (  91,X'S) H   ( 911,X'S) H   ( 913,X'S) H   ( 912,X'S) 
RIDE C   (  80,X'S) H   ( 802,X'S) H   ( 801,X'S) H   ( 803,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) H   ( 903,X'S) H   ( 902,X'S) 
RIDE C   ( 100,X'S) H   (1002,X'S) H   (1001,X'S) H   (1003,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1013,X'S) H   (1012,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
SAME  C(7)  C(80)  C(90)  C(101) AND 
CONT C(7)  C(81)  C(91)  C(100) 
SIMU  C(7)  C(80)  C(90)  C(101) AND 
CONT C(7)  C(81)  C(91)  C(100) 
DELU  C(7)  C(80)  C(90)  C(101) AND 
CONT C(7)  C(81)  C(91)  C(100) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;