#------------------------------------------------------------------------------
#$Date: 2021-01-01 06:05:13 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/19/7241999.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_7241999
loop_
_publ_author_name
'Liebing, Phil'
'Oehler, Florian'
'Witzorke, Juliane'
'Schmeide, Marten'
_publ_section_title
;
 From zero- to three-dimensional heterobimetallic coordination polymers
 with the [Pt{SSC-N(CH2COO)2}2]4− metalloligand
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7838
_journal_page_last               7846
_journal_paper_doi               10.1039/D0CE01389G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C10 H16 Cd2 N2 O12 Pt S4'
_chemical_formula_sum            'C10 H16 Cd2 N2 O12 Pt S4'
_chemical_formula_weight         904.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc266my0
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-15 deposited with the CCDC.	2020-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                103.510(4)
_cell_angle_beta                 97.371(4)
_cell_angle_gamma                103.462(4)
_cell_formula_units_Z            1
_cell_length_a                   6.7533(3)
_cell_length_b                   7.4688(4)
_cell_length_c                   11.3350(5)
_cell_measurement_reflns_used    8716
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      29.168
_cell_measurement_theta_min      2.915
_cell_volume                     530.45(5)
_computing_cell_refinement       'X-Area (STOE & Cie, 2018/12)'
_computing_data_collection       'X-Area (STOE & Cie, 2018/12)'
_computing_data_reduction        'X-Area and X-Red (STOE & Cie, 2018/12)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.168
_diffrn_reflns_theta_min         2.915
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.019
_exptl_absorpt_correction_T_max  0.5529
_exptl_absorpt_correction_T_min  0.2199
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2018/12)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.831
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.0045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²+0.4109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2810
_reflns_number_total             2852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01389g2.cif
_cod_data_source_block           li0467
_cod_database_code               7241999
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.571
_shelx_estimated_absorpt_t_min   0.203
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.84 with sigma of 0.02
 O6-H6A = O6-H6B
 0.84 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 1.000000 0.000000 0.01207(5) Uani 1 2 d S T P . .
Cd1 Cd 0.20393(2) 0.87281(2) 0.43441(2) 0.01267(6) Uani 1 1 d . . . . .
S1 S 0.68720(9) 0.89396(9) 0.14198(6) 0.01448(12) Uani 1 1 d . . . . .
S2 S 0.27460(9) 0.71955(9) 0.01015(6) 0.01498(12) Uani 1 1 d . . . . .
O1 O 0.5410(3) 0.8502(3) 0.41279(17) 0.0159(3) Uani 1 1 d . . . . .
O2 O 0.8591(3) 0.8290(3) 0.45010(17) 0.0173(4) Uani 1 1 d . . . . .
O3 O 0.1032(3) 0.6007(3) 0.28299(19) 0.0204(4) Uani 1 1 d . . . . .
O4 O 0.0401(3) 0.2904(3) 0.2737(2) 0.0227(4) Uani 1 1 d . . . . .
O5 O 0.2410(3) 1.0246(3) 0.28354(19) 0.0208(4) Uani 1 1 d D . . . .
O6 O 0.2657(3) 0.7492(3) 0.59608(19) 0.0196(4) Uani 1 1 d D . . . .
N1 N 0.4570(3) 0.5766(3) 0.18127(19) 0.0122(4) Uani 1 1 d . . . . .
C1 C 0.6779(4) 0.7691(3) 0.3865(2) 0.0124(4) Uani 1 1 d . . . . .
C2 C 0.6315(4) 0.5927(4) 0.2776(2) 0.0144(5) Uani 1 1 d . . . . .
H2A H 0.756853 0.595114 0.240593 0.017 Uiso 1 1 calc R . . . .
H2B H 0.601512 0.477507 0.308329 0.017 Uiso 1 1 calc R . . . .
C3 C 0.1305(4) 0.4377(4) 0.2475(2) 0.0137(4) Uani 1 1 d . . . . .
C4 C 0.2750(4) 0.4122(3) 0.1551(2) 0.0137(4) Uani 1 1 d . . . . .
H4A H 0.321712 0.296491 0.156755 0.016 Uiso 1 1 calc R . . . .
H4B H 0.196624 0.391665 0.070854 0.016 Uiso 1 1 calc R . . . .
C5 C 0.4693(4) 0.7071(3) 0.1201(2) 0.0131(4) Uani 1 1 d . . . . .
H5A H 0.164(6) 1.095(5) 0.273(4) 0.040(12) Uiso 1 1 d D . . . .
H6A H 0.171(5) 0.718(6) 0.633(3) 0.031(10) Uiso 1 1 d D . . . .
H6B H 0.360(5) 0.838(4) 0.645(3) 0.029(10) Uiso 1 1 d D . . . .
H5B H 0.219(7) 0.955(6) 0.213(2) 0.050(14) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv.12966737 2020
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 180.00(2) . 2_675 ?
S1 Pt1 S2 104.66(2) 2_675 . ?
S1 Pt1 S2 104.66(2) . 2_675 ?
S1 Pt1 S2 75.34(2) 2_675 2_675 ?
S1 Pt1 S2 75.34(2) . . ?
S2 Pt1 S2 180.0 2_675 . ?
O1 Cd1 O1 71.54(7) . 2_676 ?
O1 Cd1 O2 121.95(6) . 2_676 ?
O2 Cd1 O1 52.45(6) 2_676 2_676 ?
O2 Cd1 O1 168.41(7) 1_455 . ?
O2 Cd1 O1 117.01(6) 1_455 2_676 ?
O2 Cd1 O2 68.60(8) 1_455 2_676 ?
O3 Cd1 O1 155.40(7) . 2_676 ?
O3 Cd1 O1 83.87(7) . . ?
O3 Cd1 O2 87.27(7) . 1_455 ?
O3 Cd1 O2 150.84(6) . 2_676 ?
O3 Cd1 O5 86.52(8) . . ?
O3 Cd1 O6 98.52(8) . . ?
O5 Cd1 O1 82.38(7) . . ?
O5 Cd1 O1 90.71(7) . 2_676 ?
O5 Cd1 O2 104.56(7) . 1_455 ?
O5 Cd1 O2 84.16(7) . 2_676 ?
O5 Cd1 O6 163.86(8) . . ?
O6 Cd1 O1 78.31(7) . 2_676 ?
O6 Cd1 O1 82.93(7) . . ?
O6 Cd1 O2 91.05(7) . 1_455 ?
O6 Cd1 O2 98.05(7) . 2_676 ?
C5 S1 Pt1 87.26(8) . . ?
C5 S2 Pt1 86.88(8) . . ?
Cd1 O1 Cd1 108.46(7) . 2_676 ?
C1 O1 Cd1 156.76(17) . . ?
C1 O1 Cd1 92.39(15) . 2_676 ?
Cd1 O2 Cd1 111.40(7) 1_655 2_676 ?
C1 O2 Cd1 142.47(16) . 1_655 ?
C1 O2 Cd1 92.82(15) . 2_676 ?
C3 O3 Cd1 143.96(18) . . ?
C2 N1 C4 118.17(19) . . ?
C5 N1 C2 119.5(2) . . ?
C5 N1 C4 122.3(2) . . ?
O1 C1 O2 121.3(2) . . ?
O1 C1 C2 121.2(2) . . ?
O2 C1 C2 117.5(2) . . ?
N1 C2 C1 114.0(2) . . ?
O3 C3 C4 117.2(2) . . ?
O4 C3 O3 126.2(2) . . ?
O4 C3 C4 116.4(2) . . ?
N1 C4 C3 112.9(2) . . ?
S1 C5 S2 110.48(13) . . ?
N1 C5 S1 123.46(18) . . ?
N1 C5 S2 126.06(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.3141(6) . ?
Pt1 S1 2.3142(6) 2_675 ?
Pt1 S2 2.3218(6) . ?
Pt1 S2 2.3218(6) 2_675 ?
Cd1 O1 2.4797(19) 2_676 ?
Cd1 O1 2.3607(18) . ?
Cd1 O2 2.4650(19) 2_676 ?
Cd1 O2 2.3111(18) 1_455 ?
Cd1 O3 2.228(2) . ?
Cd1 O5 2.2708(19) . ?
Cd1 O6 2.2714(19) . ?
S1 C5 1.721(2) . ?
S2 C5 1.727(2) . ?
O1 C1 1.248(3) . ?
O2 C1 1.259(3) . ?
O3 C3 1.254(3) . ?
O4 C3 1.248(3) . ?
N1 C2 1.462(3) . ?
N1 C4 1.463(3) . ?
N1 C5 1.315(3) . ?
C1 C2 1.518(3) . ?
C3 C4 1.530(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O4 0.838(19) 1.84(2) 2.667(3) 168(4) 1_565 yes
O6 H6A O4 0.831(19) 1.87(2) 2.689(3) 167(4) 2_566 yes
O6 H6B S1 0.832(19) 2.86(4) 3.419(2) 126(3) 2_676 yes
O5 H5B S2 0.824(19) 2.67(2) 3.459(2) 160(4) . yes
