#------------------------------------------------------------------------------
#$Date: 2021-01-01 06:05:13 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242003.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_7242003
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 H24 Co2 N2 O16 Pt S4, 4(H2 O)'
_chemical_formula_sum            'C10 H32 Co2 N2 O20 Pt S4'
_chemical_formula_weight         941.56
_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.cc266mwy
_audit_creation_date             2020-01-24
_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                117.626(5)
_cell_angle_beta                 92.748(6)
_cell_angle_gamma                100.521(6)
_cell_formula_units_Z            1
_cell_length_a                   6.2781(4)
_cell_length_b                   13.6869(11)
_cell_length_c                   14.2519(10)
_cell_measurement_reflns_used    8827
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      25.993
_cell_measurement_theta_min      2.866
_cell_volume                     1054.34(15)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8827
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.866
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_T_max  0.8633
_exptl_absorpt_correction_T_min  0.4666
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area and X-Red (STOE & Cie, 2018/12)'
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       needle
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+5.0561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3527
_reflns_number_total             4066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01389g2.cif
_cod_data_source_block           li0432
_cod_original_cell_volume        1054.34(14)
_cod_database_code               7242003
_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   0.918
_shelx_estimated_absorpt_t_min   0.304
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B)
2.c 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 0.500000 0.000000 0.02925(13) Uani 1 2 d S T P . .
Co1 Co 1.000000 0.500000 0.500000 0.0208(2) Uani 1 2 d S T P . .
Co2 Co 0.000000 1.000000 0.500000 0.0238(2) Uani 1 2 d S T P . .
S1 S 0.6874(2) 0.57313(15) 0.17046(12) 0.0322(4) Uani 1 1 d . . . . .
S2 S 0.2425(2) 0.56401(16) 0.11218(12) 0.0339(4) Uani 1 1 d . . . . .
O1 O 0.8187(6) 0.6038(3) 0.4781(3) 0.0253(9) Uani 1 1 d . . . . .
O2 O 0.5330(7) 0.4806(3) 0.3534(3) 0.0268(9) Uani 1 1 d . . . . .
O3 O 0.1127(8) 0.8535(4) 0.4554(4) 0.0402(12) Uani 1 1 d . . . . .
O4 O 0.3512(7) 0.8551(4) 0.3449(4) 0.0290(9) Uani 1 1 d . . . . .
O5 O 0.7090(6) 0.3679(4) 0.4365(3) 0.0269(9) Uani 1 1 d . . . . .
H5A H 0.738351 0.303692 0.393121 0.040 Uiso 1 1 d GR . . . .
H5B H 0.619552 0.378752 0.395759 0.040 Uiso 1 1 d GR . . . .
O6 O 1.0866(7) 0.4442(4) 0.3485(3) 0.0294(9) Uani 1 1 d . . . . .
H6A H 1.042475 0.370052 0.309562 0.044 Uiso 1 1 d GR . . . .
H6B H 1.229878 0.455560 0.351342 0.044 Uiso 1 1 d GR . . . .
O7 O 0.2476(7) 1.0575(4) 0.4303(3) 0.0287(9) Uani 1 1 d . . . . .
H7A H 0.194645 1.080591 0.386058 0.043 Uiso 1 1 d GR . . . .
H7B H 0.307309 1.001547 0.385673 0.043 Uiso 1 1 d GR . . . .
O8 O -0.2096(8) 0.9238(5) 0.3556(4) 0.0549(15) Uani 1 1 d . . . . .
H8A H -0.330020 0.883143 0.358427 0.082 Uiso 1 1 d GR . . . .
H8B H -0.153690 0.874602 0.305337 0.082 Uiso 1 1 d GR . . . .
O9 O 0.7136(9) 0.1406(5) 0.3388(5) 0.0473(13) Uani 1 1 d . . . . .
H9A H 0.583294 0.108626 0.305808 0.071 Uiso 1 1 d G . . . .
H9B H 0.732999 0.109316 0.376929 0.071 Uiso 1 1 d G . . . .
O10 O 1.1603(10) 0.1883(5) 0.3338(4) 0.0477(13) Uani 1 1 d . . . . .
H10A H 1.029891 0.166602 0.300973 0.071 Uiso 1 1 d G . . . .
H10B H 1.162227 0.250408 0.389507 0.071 Uiso 1 1 d G . . . .
N1 N 0.4246(8) 0.6503(4) 0.3180(4) 0.0215(10) Uani 1 1 d . . . . .
C1 C 0.6524(9) 0.5760(5) 0.4092(5) 0.0243(12) Uani 1 1 d . . . . .
C2 C 0.6077(9) 0.6777(5) 0.3990(4) 0.0223(12) Uani 1 1 d . . . . .
H2A H 0.579548 0.734270 0.469148 0.027 Uiso 1 1 calc R . . . .
H2B H 0.741417 0.713510 0.382127 0.027 Uiso 1 1 calc R . . . .
C3 C 0.2338(9) 0.8096(5) 0.3875(5) 0.0248(12) Uani 1 1 d . . . . .
C4 C 0.2228(9) 0.6844(5) 0.3549(5) 0.0218(12) Uani 1 1 d . . . . .
H4A H 0.196837 0.672173 0.416990 0.026 Uiso 1 1 calc R . . . .
H4B H 0.097524 0.635968 0.296904 0.026 Uiso 1 1 calc R . . . .
C5 C 0.4454(10) 0.6033(5) 0.2170(5) 0.0249(12) Uani 1 1 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'
Co Co 0.3494 0.9721 '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 180.0 . 2_665 ?
S1 Pt1 S2 104.40(5) . 2_665 ?
S1 Pt1 S2 75.60(5) . . ?
S1 Pt1 S2 104.40(5) 2_665 . ?
S1 Pt1 S2 75.60(5) 2_665 2_665 ?
S2 Pt1 S2 180.0 . 2_665 ?
O1 Co1 O1 180.0 . 2_766 ?
O1 Co1 O5 88.10(16) . . ?
O1 Co1 O5 88.10(16) 2_766 2_766 ?
O1 Co1 O5 91.90(16) 2_766 . ?
O1 Co1 O5 91.90(16) . 2_766 ?
O5 Co1 O5 180.0 2_766 . ?
O6 Co1 O1 88.30(16) 2_766 . ?
O6 Co1 O1 91.70(16) . . ?
O6 Co1 O1 91.70(16) 2_766 2_766 ?
O6 Co1 O1 88.30(16) . 2_766 ?
O6 Co1 O5 90.38(17) 2_766 2_766 ?
O6 Co1 O5 90.38(17) . . ?
O6 Co1 O5 89.62(17) 2_766 . ?
O6 Co1 O5 89.62(17) . 2_766 ?
O6 Co1 O6 180.0(2) 2_766 . ?
O3 Co2 O3 180.0 2_576 . ?
O3 Co2 O7 90.12(16) . 2_576 ?
O3 Co2 O7 89.88(16) 2_576 2_576 ?
O3 Co2 O7 89.88(16) . . ?
O3 Co2 O7 90.12(16) 2_576 . ?
O7 Co2 O7 180.0 . 2_576 ?
O8 Co2 O3 89.1(2) . 2_576 ?
O8 Co2 O3 90.9(2) . . ?
O8 Co2 O3 90.9(2) 2_576 2_576 ?
O8 Co2 O3 89.1(2) 2_576 . ?
O8 Co2 O7 90.32(19) . 2_576 ?
O8 Co2 O7 89.68(19) 2_576 2_576 ?
O8 Co2 O7 89.68(19) . . ?
O8 Co2 O7 90.32(19) 2_576 . ?
O8 Co2 O8 180.0(4) . 2_576 ?
C5 S1 Pt1 87.0(2) . . ?
C5 S2 Pt1 86.67(19) . . ?
C1 O1 Co1 129.0(4) . . ?
C3 O3 Co2 130.6(4) . . ?
Co1 O5 H5A 110.4 . . ?
Co1 O5 H5B 110.5 . . ?
H5A O5 H5B 103.5 . . ?
Co1 O6 H6A 111.2 . . ?
Co1 O6 H6B 111.1 . . ?
H6A O6 H6B 102.8 . . ?
Co2 O7 H7A 112.4 . . ?
Co2 O7 H7B 112.3 . . ?
H7A O7 H7B 101.6 . . ?
Co2 O8 H8A 110.5 . . ?
Co2 O8 H8B 110.2 . . ?
H8A O8 H8B 103.5 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 104.5 . . ?
C2 N1 C4 117.6(4) . . ?
C5 N1 C2 120.5(5) . . ?
C5 N1 C4 121.8(5) . . ?
O1 C1 C2 112.3(5) . . ?
O2 C1 O1 127.3(5) . . ?
O2 C1 C2 120.4(5) . . ?
N1 C2 C1 114.8(5) . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.5 . . ?
O3 C3 C4 113.6(5) . . ?
O4 C3 O3 127.1(6) . . ?
O4 C3 C4 119.3(5) . . ?
N1 C4 C3 112.3(5) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
S2 C5 S1 110.7(3) . . ?
N1 C5 S1 123.5(4) . . ?
N1 C5 S2 125.8(4) . . ?
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 2.3085(15) . ?
Pt1 S1 2.3085(15) 2_665 ?
Pt1 S2 2.3245(14) . ?
Pt1 S2 2.3246(14) 2_665 ?
Co1 O1 2.093(4) . ?
Co1 O1 2.093(4) 2_766 ?
Co1 O5 2.131(4) 2_766 ?
Co1 O5 2.132(4) . ?
Co1 O6 2.068(4) . ?
Co1 O6 2.068(4) 2_766 ?
Co2 O3 2.075(4) 2_576 ?
Co2 O3 2.075(4) . ?
Co2 O7 2.109(4) 2_576 ?
Co2 O7 2.109(4) . ?
Co2 O8 2.074(5) 2_576 ?
Co2 O8 2.074(5) . ?
S1 C5 1.729(6) . ?
S2 C5 1.722(6) . ?
O1 C1 1.269(7) . ?
O2 C1 1.234(8) . ?
O3 C3 1.255(7) . ?
O4 C3 1.235(7) . ?
O5 H5A 0.8684 . ?
O5 H5B 0.8682 . ?
O6 H6A 0.8805 . ?
O6 H6B 0.8801 . ?
O7 H7A 0.9004 . ?
O7 H7B 0.8989 . ?
O8 H8A 0.8678 . ?
O8 H8B 0.8675 . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8498 . ?
O10 H10A 0.8501 . ?
O10 H10B 0.8500 . ?
N1 C2 1.452(7) . ?
N1 C4 1.467(6) . ?
N1 C5 1.301(7) . ?
C1 C2 1.537(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.540(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
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 O9 0.87 1.97 2.764(7) 152.1 . yes
O5 H5B O2 0.87 1.91 2.683(5) 148.2 . yes
O6 H6B O2 0.88 1.87 2.747(6) 178.0 1_655 yes
O7 H7A O10 0.90 1.97 2.822(7) 156.6 1_465 yes
O7 H7B O4 0.90 1.89 2.681(6) 145.9 . yes
O8 H8A O4 0.87 1.95 2.719(7) 146.9 1_455 yes
O9 H9B O3 0.85 2.32 3.040(8) 142.8 2_666 yes
O10 H10A O9 0.85 2.09 2.773(8) 136.5 . yes
O10 H10B O1 0.85 1.99 2.838(7) 177.3 2_766 yes
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.713 0.000 0.000 411.4 98.6 ?
