#------------------------------------------------------------------------------
#$Date: 2021-01-01 05:05:13 +0100 (vie 01 de ene de 2021) $
#$Revision: 260336 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/19/7241998.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_7241998
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 N2 Ni2 O16 Pt S4, 4(H2 O)'
_chemical_formula_sum            'C10 H32 N2 Ni2 O20 Pt S4'
_chemical_formula_weight         941.12
_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.cc266mxz
_audit_creation_date             2020-02-03
_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                117.142(3)
_cell_angle_beta                 92.957(4)
_cell_angle_gamma                99.353(4)
_cell_formula_units_Z            1
_cell_length_a                   6.2643(3)
_cell_length_b                   13.6027(7)
_cell_length_c                   14.2439(6)
_cell_measurement_reflns_used    11143
_cell_measurement_temperature    133.15
_cell_measurement_theta_max      26.997
_cell_measurement_theta_min      2.869
_cell_volume                     1054.74(9)
_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 0.999
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.869
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.446
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-Area, X-Red and X-Shape (STOE & Cie, 2018/12)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_colour_modifier   pale
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0274
_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)+(0.0372P)²+1.5085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4129
_reflns_number_total             4585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01389g2.cif
_cod_data_source_block           li0449
_cod_database_code               7241998
_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   0.878
_shelx_estimated_absorpt_t_min   0.276
_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 0.03047(7) Uani 1 2 d S T P . .
Ni1 Ni 1.000000 0.500000 0.500000 0.01631(11) Uani 1 2 d S T P . .
Ni2 Ni 0.000000 1.000000 0.500000 0.01892(12) Uani 1 2 d S T P . .
S1 S 0.68458(13) 0.57262(9) 0.17003(7) 0.0332(2) Uani 1 1 d . . . . .
S2 S 0.23947(13) 0.56329(9) 0.11095(7) 0.0325(2) Uani 1 1 d . . . . .
O1 O 0.8192(3) 0.60352(18) 0.47720(18) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.5362(4) 0.48068(18) 0.35546(19) 0.0223(5) Uani 1 1 d . . . . .
O3 O 0.0781(4) 0.8456(2) 0.4400(2) 0.0352(6) Uani 1 1 d . . . . .
O4 O 0.3504(4) 0.8549(2) 0.3479(2) 0.0262(5) Uani 1 1 d . . . . .
O5 O 0.7229(3) 0.37250(19) 0.44156(18) 0.0209(4) Uani 1 1 d . . . . .
H5A H 0.753935 0.307271 0.402571 0.031 Uiso 1 1 d GR . . . .
H5B H 0.638406 0.380031 0.396499 0.031 Uiso 1 1 d GR . . . .
O6 O 1.0880(4) 0.4462(2) 0.35031(18) 0.0235(5) Uani 1 1 d . . . . .
H6A H 1.032214 0.373227 0.309222 0.035 Uiso 1 1 d GR . . . .
H6B H 1.230402 0.450962 0.352424 0.035 Uiso 1 1 d GR . . . .
O7 O 0.2426(4) 1.05612(19) 0.43404(19) 0.0234(5) Uani 1 1 d . . . . .
H7A H 0.191434 1.084601 0.394105 0.035 Uiso 1 1 d GR . . . .
H7B H 0.294606 0.999346 0.385248 0.035 Uiso 1 1 d GR . . . .
O8 O -0.2222(4) 0.9487(3) 0.3652(2) 0.0383(6) Uani 1 1 d . . . . .
H8A H -0.342889 0.908350 0.368550 0.057 Uiso 1 1 d GR . . . .
H8B H -0.167342 0.899096 0.314647 0.057 Uiso 1 1 d GR . . . .
O9 O 0.7117(5) 0.1434(2) 0.3406(3) 0.0431(7) Uani 1 1 d . . . . .
H9A H 0.618858 0.095838 0.285888 0.065 Uiso 1 1 d G . . . .
H9B H 0.717045 0.111065 0.378818 0.065 Uiso 1 1 d G . . . .
O10 O 1.1593(5) 0.1888(2) 0.3385(2) 0.0401(7) Uani 1 1 d . . . . .
H10A H 1.022547 0.161411 0.318091 0.060 Uiso 1 1 d G . . . .
H10B H 1.169572 0.255285 0.389583 0.060 Uiso 1 1 d G . . . .
N1 N 0.4174(4) 0.6479(2) 0.3166(2) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.6530(5) 0.5774(3) 0.4101(2) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.6010(5) 0.6772(2) 0.3987(2) 0.0164(6) Uani 1 1 d . . . . .
H2A H 0.568423 0.732999 0.467980 0.020 Uiso 1 1 calc R . . . .
H2B H 0.732512 0.713935 0.381941 0.020 Uiso 1 1 calc R . . . .
C3 C 0.2194(5) 0.8056(3) 0.3832(3) 0.0190(6) Uani 1 1 d . . . . .
C4 C 0.2138(5) 0.6824(3) 0.3519(2) 0.0174(6) Uani 1 1 d . . . . .
H4A H 0.186147 0.669695 0.413675 0.021 Uiso 1 1 calc R . . . .
H4B H 0.091209 0.634486 0.293686 0.021 Uiso 1 1 calc R . . . .
C5 C 0.4421(5) 0.6023(3) 0.2160(3) 0.0232(7) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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 104.45(3) 2_665 . ?
S1 Pt1 S2 75.55(3) 2_665 2_665 ?
S1 Pt1 S2 104.45(3) . 2_665 ?
S1 Pt1 S2 75.55(3) . . ?
S2 Pt1 S2 180.0 2_665 . ?
O1 Ni1 O1 180.00(13) . 2_766 ?
O5 Ni1 O1 90.96(9) . 2_766 ?
O5 Ni1 O1 89.04(9) . . ?
O5 Ni1 O1 89.04(9) 2_766 2_766 ?
O5 Ni1 O1 90.96(9) 2_766 . ?
O5 Ni1 O5 180.0 . 2_766 ?
O6 Ni1 O1 88.96(9) . 2_766 ?
O6 Ni1 O1 91.04(9) 2_766 2_766 ?
O6 Ni1 O1 88.96(9) 2_766 . ?
O6 Ni1 O1 91.04(9) . . ?
O6 Ni1 O5 88.71(9) 2_766 . ?
O6 Ni1 O5 88.71(9) . 2_766 ?
O6 Ni1 O5 91.29(9) . . ?
O6 Ni1 O5 91.29(9) 2_766 2_766 ?
O6 Ni1 O6 180.0 . 2_766 ?
O3 Ni2 O3 180.0 . 2_576 ?
O3 Ni2 O7 88.46(9) . 2_576 ?
O3 Ni2 O7 91.54(9) . . ?
O3 Ni2 O7 88.46(9) 2_576 . ?
O3 Ni2 O7 91.54(9) 2_576 2_576 ?
O3 Ni2 O8 88.37(13) . 2_576 ?
O3 Ni2 O8 91.63(13) . . ?
O3 Ni2 O8 88.37(13) 2_576 . ?
O3 Ni2 O8 91.63(13) 2_576 2_576 ?
O7 Ni2 O7 180.0 . 2_576 ?
O7 Ni2 O8 90.62(10) 2_576 2_576 ?
O7 Ni2 O8 90.62(10) . . ?
O7 Ni2 O8 89.38(10) 2_576 . ?
O7 Ni2 O8 89.38(10) . 2_576 ?
O8 Ni2 O8 180.0 2_576 . ?
C5 S1 Pt1 87.20(11) . . ?
C5 S2 Pt1 86.65(11) . . ?
C1 O1 Ni1 129.3(2) . . ?
C3 O3 Ni2 131.6(2) . . ?
Ni1 O5 H5A 111.3 . . ?
Ni1 O5 H5B 109.9 . . ?
H5A O5 H5B 102.3 . . ?
Ni1 O6 H6A 110.8 . . ?
Ni1 O6 H6B 111.1 . . ?
H6A O6 H6B 103.9 . . ?
Ni2 O7 H7A 111.8 . . ?
Ni2 O7 H7B 112.1 . . ?
H7A O7 H7B 100.7 . . ?
Ni2 O8 H8A 109.1 . . ?
Ni2 O8 H8B 103.6 . . ?
H8A O8 H8B 103.0 . . ?
H9A O9 H9B 104.0 . . ?
H10A O10 H10B 105.7 . . ?
C2 N1 C4 117.6(2) . . ?
C5 N1 C2 120.6(2) . . ?
C5 N1 C4 121.4(3) . . ?
O1 C1 C2 113.5(3) . . ?
O2 C1 O1 126.1(3) . . ?
O2 C1 C2 120.4(3) . . ?
N1 C2 C1 114.5(2) . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
O3 C3 C4 113.9(3) . . ?
O4 C3 O3 126.5(3) . . ?
O4 C3 C4 119.6(3) . . ?
N1 C4 C3 112.7(2) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
S1 C5 S2 110.58(18) . . ?
N1 C5 S1 124.0(2) . . ?
N1 C5 S2 125.5(2) . . ?
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 2.3099(9) 2_665 ?
Pt1 S1 2.3099(9) . ?
Pt1 S2 2.3203(8) . ?
Pt1 S2 2.3203(8) 2_665 ?
Ni1 O1 2.066(2) 2_766 ?
Ni1 O1 2.066(2) . ?
Ni1 O5 2.066(2) 2_766 ?
Ni1 O5 2.066(2) . ?
Ni1 O6 2.053(2) 2_766 ?
Ni1 O6 2.053(2) . ?
Ni2 O3 2.030(2) . ?
Ni2 O3 2.030(2) 2_576 ?
Ni2 O7 2.049(2) . ?
Ni2 O7 2.049(2) 2_576 ?
Ni2 O8 2.073(3) 2_576 ?
Ni2 O8 2.073(3) . ?
S1 C5 1.721(3) . ?
S2 C5 1.730(3) . ?
O1 C1 1.261(4) . ?
O2 C1 1.252(4) . ?
O3 C3 1.251(4) . ?
O4 C3 1.244(4) . ?
O5 H5A 0.8666 . ?
O5 H5B 0.8634 . ?
O6 H6A 0.8864 . ?
O6 H6B 0.8820 . ?
O7 H7A 0.8940 . ?
O7 H7B 0.8948 . ?
O8 H8A 0.8764 . ?
O8 H8B 0.8657 . ?
O9 H9A 0.8570 . ?
O9 H9B 0.8443 . ?
O10 H10A 0.8539 . ?
O10 H10B 0.8527 . ?
N1 C2 1.461(4) . ?
N1 C4 1.464(3) . ?
N1 C5 1.306(4) . ?
C1 C2 1.521(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.518(4) . ?
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 1.95 2.760(4) 154.7 . yes
O5 H5B O2 0.86 1.90 2.664(3) 147.0 . yes
O6 H6B O2 0.88 1.89 2.762(3) 171.7 1_655 yes
O7 H7A O10 0.89 1.94 2.803(4) 160.7 1_465 yes
O7 H7B O4 0.89 1.89 2.660(3) 143.7 . yes
O8 H8A O4 0.88 1.90 2.719(3) 155.4 1_455 yes
O9 H9B O3 0.84 2.58 3.257(5) 137.5 2_666 yes
O10 H10A O9 0.85 1.98 2.776(5) 153.9 . yes
O10 H10B O1 0.85 1.98 2.822(4) 170.3 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 -0.524 0.000 0.000 414.5 115.8 ?
