#------------------------------------------------------------------------------
#$Date: 2022-07-03 19:13:09 +0300 (Sun, 03 Jul 2022) $
#$Revision: 276507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/3/00/03/3000398.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_3000398
loop_
_publ_author_name
'Vinci, Doriana'
'Chateigner, Daniel'
_journal_name_full               'Personal communication to COD'
_journal_year                    2022
_chemical_formula_moiety         'C14 H14 Cl2 N2 O2 Pt1'
_chemical_formula_sum            'C14 H14 Cl2 N2 O2 Pt'
_chemical_formula_weight         508.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                102.7930(10)
_cell_angle_beta                 91.3040(10)
_cell_angle_gamma                100.9140(10)
_cell_formula_units_Z            1
_cell_length_a                   4.18810(10)
_cell_length_b                   9.4591(2)
_cell_length_c                   10.1852(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     385.478(15)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       Serial
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17097
_diffrn_reflns_theta_full        35.496
_diffrn_reflns_theta_max         39.883
_diffrn_reflns_theta_min         2.055
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             240
_exptl_crystal_size_mid          70.000
_exptl_crystal_size_min          60.000
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3134
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.0006210
_refine_ls_shift/su_mean         0.0000178
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0341
_refine_ls_wR_factor_gt          0.0226
_refine_ls_wR_factor_ref         0.0213
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3466
_reflns_number_total             4472
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            Fo.cif
_cod_data_source_block           Pt
_cod_depositor_comments
;Releasing structure 3000398 into public domain as personal
 communication to COD.
;
_cod_database_code               3000398
_cod_database_fobs_code          3000398
_iucr_refine_instructions_details_constraints
;
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV O(1, OCC) O(2, OCC) 
WEIGHT -1 O(2, OCC) 
RIDE O   (   1,X'S) H   (  12,X'S) 
RIDE O   (   2,X'S) H   (  21,X'S) 
RIDE N   (   1,X'S) H   (  11,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
#LIST     16                                                                    
SAME C(1) O(1) AND C(1) O(2) 
SIMU C(1) O(1) AND C(1) O(2) 
DELU C(1) O(1) AND C(1) O(2) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cl1 Cl 0.4874(2) 1.17763(7) 0.19493(6) 0.0550 1.0000 Uani . . . . . .
O1 O 0.669(9) 0.6672(8) 0.0157(19) 0.0731 0.60(7) Uani D . P . . .
O2 O 0.812(11) 0.687(3) -0.0020(8) 0.0598 0.40(7) Uani D . P . . .
N1 N 0.7347(5) 0.9066(2) 0.1212(2) 0.0443 1.0000 Uani . . . . . .
C1 C 0.8032(6) 0.7799(3) 0.1157(2) 0.0426 1.0000 Uani D . . . . .
C2 C 0.9654(6) 0.7386(3) 0.2280(2) 0.0402 1.0000 Uani . . . . . .
C3 C 0.9921(8) 0.5922(3) 0.2159(3) 0.0523 1.0000 Uani . . . . . .
C4 C 1.1403(9) 0.5511(3) 0.3202(3) 0.0620 1.0000 Uani . . . . . .
C5 C 1.2598(8) 0.6541(4) 0.4367(3) 0.0595 1.0000 Uani . . . . . .
C6 C 1.2382(8) 0.8006(4) 0.4493(3) 0.0571 1.0000 Uani . . . . . .
C7 C 1.0896(7) 0.8427(3) 0.3451(3) 0.0492 1.0000 Uani . . . . . .
Pt1 Pt 0.5000 1.0000 0.0000 0.0356 1.0000 Uani S . . . . .
H31 H 0.9061 0.5208 0.1379 0.0633 1.0000 Uiso R . . . . .
H41 H 1.1503 0.4513 0.3121 0.0743 1.0000 Uiso R . . . . .
H51 H 1.3542 0.6248 0.5068 0.0720 1.0000 Uiso R . . . . .
H61 H 1.3271 0.8724 0.5275 0.0681 1.0000 Uiso R . . . . .
H71 H 1.0811 0.9436 0.3531 0.0589 1.0000 Uiso R . . . . .
H11 H 0.8254 0.9700 0.1925 0.0542 1.0000 Uiso R . . . . .
H12 H 0.5643 0.6933 -0.0408 0.1209 0.5960 Uiso R . . . . .
H21 H 0.7889 0.7247 -0.0661 0.0821 0.4040 Uiso R . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0794(4) 0.0499(3) 0.0350(2) -0.0015(2) -0.0079(2) 0.0254(3)
O1 0.116(11) 0.042(2) 0.052(4) 0.0037(19) -0.026(5) 0.006(3)
O2 0.109(13) 0.041(5) 0.034(3) 0.003(2) -0.004(4) 0.032(6)
N1 0.0539(11) 0.0412(9) 0.0361(8) 0.0027(7) -0.0073(8) 0.0141(8)
C1 0.0507(12) 0.0380(10) 0.0377(10) 0.0076(8) 0.0002(8) 0.0071(9)
C2 0.0463(11) 0.0382(10) 0.037(1) 0.0107(8) 0.0050(8) 0.0093(8)
C3 0.0715(17) 0.0392(11) 0.0477(12) 0.0091(9) 0.0022(11) 0.0156(11)
C4 0.083(2) 0.0492(14) 0.0635(17) 0.0207(13) 0.0042(15) 0.0285(14)
C5 0.0694(18) 0.0634(17) 0.0550(15) 0.0248(13) -0.0007(13) 0.0237(14)
C6 0.0687(17) 0.0559(15) 0.0467(13) 0.0118(11) -0.0099(12) 0.0138(13)
C7 0.0637(15) 0.0410(11) 0.0433(11) 0.0081(9) -0.0053(10) 0.0142(10)
Pt1 0.03862(6) 0.03513(6) 0.03130(5) 0.00360(4) -0.00222(4) 0.00815(4)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . O1 . H12 . 112.1 no
C1 . O2 . H21 . 112.1 no
C1 . N1 . Pt1 . 136.41(17) yes
C1 . N1 . H11 . 111.5 no
Pt1 . N1 . H11 . 111.9 no
O2 . C1 . O1 . 27.7(5) yes
O2 . C1 . N1 . 120.9(6) yes
O1 . C1 . N1 . 119.3(6) yes
O2 . C1 . C2 . 112.5(6) yes
O1 . C1 . C2 . 114.8(4) yes
N1 . C1 . C2 . 124.5(2) yes
C1 . C2 . C3 . 119.2(2) yes
C1 . C2 . C7 . 121.4(2) yes
C3 . C2 . C7 . 119.4(2) yes
C2 . C3 . C4 . 120.1(3) yes
C2 . C3 . H31 . 120.1 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 120.4(3) yes
C3 . C4 . H41 . 119.3 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 120.1(3) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 120.4 no
C5 . C6 . C7 . 119.9(3) yes
C5 . C6 . H61 . 120.4 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . C2 . 120.1(2) yes
C6 . C7 . H71 . 119.6 no
C2 . C7 . H71 . 120.3 no
N1 . Pt1 . N1 2_675 179.994 yes
N1 . Pt1 . Cl1 2_675 95.95(6) yes
N1 2_675 Pt1 . Cl1 2_675 84.05(6) yes
N1 . Pt1 . Cl1 . 84.05(6) yes
N1 2_675 Pt1 . Cl1 . 95.95(6) yes
Cl1 2_675 Pt1 . Cl1 . 179.995 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 . Pt1 . 2.3084(6) yes
O1 . C1 . 1.325(6) yes
O1 . H12 . 0.823 no
O2 . C1 . 1.327(7) yes
O2 . H21 . 0.823 no
N1 . C1 . 1.274(3) yes
N1 . Pt1 . 2.007(2) yes
N1 . H11 . 0.859 no
C1 . C2 . 1.478(3) yes
C2 . C3 . 1.389(3) yes
C2 . C7 . 1.386(3) yes
C3 . C4 . 1.382(4) yes
C3 . H31 . 0.935 no
C4 . C5 . 1.373(5) yes
C4 . H41 . 0.938 no
C5 . C6 . 1.384(4) yes
C5 . H51 . 0.927 no
C6 . C7 . 1.387(4) yes
C6 . H61 . 0.941 no
C7 . H71 . 0.947 no
