A family of heterotetrameric clusters of chloride species and halomethanes held by two halogen and two hydrogen bonds
Ivanov, Daniil M.; Novikov, Alexander S.; Starova, Galina L.; Haukka, Matti; Kukushkin, Vadim Yu.; CrystEngComm 18 (2016) 5278–; doi:10.1039/C6CE01179A

data_7225552
_publ_section_title
;
 A family of heterotetrameric clusters of chloride species and
 halomethanes held by two halogen and two hydrogen bonds
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5278
_journal_paper_doi               10.1039/C6CE01179A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '4(C26 H30 Cl N5 Pt), 5.6(C H2 Br2)'
_chemical_formula_sum            'C109.6 H131.2 Br11.2 Cl4 N20 Pt4'
_chemical_formula_weight         3545.87
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-20
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-06-06 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.691(3)
_cell_angle_beta                 87.739(2)
_cell_angle_gamma                86.459(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7918(3)
_cell_length_b                   13.7957(5)
_cell_length_c                   20.5392(5)
_cell_measurement_reflns_used    12583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9760
_cell_measurement_theta_min      3.2100
_cell_volume                     3031.92(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 0.9919
_diffrn_measured_fraction_theta_max 0.9919
_diffrn_measurement_details
;
  1 omega -117.00  -90.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -77.0000   30.0000 27

  2 omega  -50.00   36.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000   60.0000 86

  3 omega -114.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000  -90.0000 103

  4 omega  -68.00   29.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   57.0000  150.0000 97

  5 omega   62.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  178.0000  -30.0000 66

  6 omega   98.00  129.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  178.0000 -180.0000 31

  7 omega   43.00   69.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 26

  8 omega   71.00   97.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 26

  9 omega   45.00   95.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -52.0000 -135.6953 50

 10 omega   60.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 55

 11 omega   39.00   92.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 53

 12 omega   98.00  150.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000   90.0000 52

 13 omega   78.00  104.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 26

 14 omega   72.00  110.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 38

 15 omega   31.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  -60.0000 77

 16 omega   74.00  125.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000    0.0000 51

 17 omega   89.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 26

 18 omega   35.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 80

 19 omega   50.00   76.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 26

 20 omega  137.00  171.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000  -60.0000 34

 21 omega   35.00   68.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 33

 22 omega   93.00  146.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 53

 23 omega   68.00  103.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 35

 24 omega   41.00   67.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 26

 25 omega   37.00   84.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   30.0000 47

 26 omega   30.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 43

 27 omega  152.00  177.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 25

 28 omega  110.00  135.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   90.0000 25

 29 omega  144.00  169.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   90.0000 25

 30 omega   60.00  101.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 41

 31 omega   72.00  123.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000 -120.0000 51

 32 omega   79.00  104.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 25

 33 omega   34.00   65.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 31

 34 omega   55.00   86.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -180.0000 31

 35 omega   55.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 60

 36 omega   47.00   74.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 27

 37 omega  116.00  146.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 30

 38 omega   74.00  111.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   30.0000 37

 39 omega   36.00   74.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 38

 40 omega   57.00   83.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -76.0000  -77.0000 26

 41 omega   39.00   77.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 38

 42 omega   83.00  127.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 44

 43 omega  145.00  170.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000    0.0000 25

 44 omega  100.00  171.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 71

 45 omega   30.00   60.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   90.0000 30

 46 omega   36.00   61.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 25

 47 omega   43.00   78.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 35

 48 omega   60.00   85.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 25

 49 omega   64.00  172.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -15.0000   90.0000 108

 50 omega   47.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -180.0000 26

 51 omega  112.00  138.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -180.0000 26

 52 omega   63.00  102.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 39

 53 omega   69.00   94.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  120.0000 25

 54 omega   84.00  112.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 28

 55 omega   58.00  109.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -110.0000 -144.2219 51

 56 omega  123.00  148.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -150.0000 25

 57 omega   72.00   97.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   60.0000 25

 58 omega   79.00  124.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -129.0000    4.9339 45

 59 omega  -22.00   64.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  -76.0000  -77.0000 86

 60 omega -113.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000   60.0000 102

 61 omega  -50.00  -14.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -38.0000  -60.0000 36

 62 omega    1.00   26.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537   93.0000  141.7389 25

 63 omega   64.00   91.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537   38.0000  120.0000 27

 64 omega   18.00   58.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537   38.0000  120.0000 40

 65 omega    6.00   31.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000  -12.2810 25

 66 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000  172.7105 25

 67 omega   18.00   44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000 -119.3732 26

 68 omega   18.00   43.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000   -0.6086 25

 69 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  -71.3297 26

 70 omega   22.00   47.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000   63.0969 25

 71 omega   22.00   48.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  135.1003 26

 72 omega   33.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   76.0000  -31.1721 27

 73 omega   69.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   -3.5187 26

 74 omega   34.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   -3.5187 29

 75 omega   36.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000   77.2824 27

 76 omega   35.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   76.0000  164.9123 26

 77 omega   36.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   72.0000 -139.9319 26

 78 omega   40.00   66.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   71.0000  119.2293 26

 79 omega   43.00   69.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   75.0000  -76.5880 26

 80 omega   44.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000  176.7014 26

 81 omega   44.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   69.0000 -109.8489 26

 82 omega   43.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   77.0000  -37.0263 27

 83 omega   47.00   75.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   75.0000   36.2927 28

 84 omega   52.00  114.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   65.0000  139.0252 62

 85 omega   48.00   73.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   72.0000   83.5665 25

 86 omega   51.00   77.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   74.0000  -75.5799 26

 87 omega   58.00   94.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   60.0000   26.7549 36

 88 omega   60.00   93.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   71.0000  161.8506 33

 89 omega   60.00   86.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   69.0000  -18.9093 26

 90 omega   61.00   91.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   65.0000 -113.6758 30

 91 omega   64.00   91.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       92.0000   64.0000 -165.2955 27

 92 omega   66.00   96.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       96.0000   70.0000    9.6883 30
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0711448000
_diffrn_orient_matrix_UB_12      -0.0451174000
_diffrn_orient_matrix_UB_13      0.0606227000
_diffrn_orient_matrix_UB_21      -0.0293442000
_diffrn_orient_matrix_UB_22      -0.1029157000
_diffrn_orient_matrix_UB_23      -0.0151497000
_diffrn_orient_matrix_UB_31      0.1206481000
_diffrn_orient_matrix_UB_32      -0.0061455000
_diffrn_orient_matrix_UB_33      -0.0423822000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61809
_diffrn_reflns_theta_full        76.61
_diffrn_reflns_theta_max         76.61
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tables
_exptl_crystal_F_000             1599
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         3.119
_refine_diff_density_min         -2.955
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         12643
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                9578
_reflns_number_total             12643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01179a2.cif
_cod_data_source_block           dan43ch2br2
_cod_depositor_comments
'Adding full bibliography for 7225552--7225554.cif.'
_cod_original_cell_volume        3031.91(16)
_cod_database_code               7225552
_chemical_oxdiff_formula         'C26 H30 n5 Pt Cl'
_reflns_odcompleteness_completeness 94.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95