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_7225553
_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         'C30 H22 Cl N5 Pt, C H Cl3'
_chemical_formula_sum            'C31 H23 Cl4 N5 Pt'
_chemical_formula_weight         802.43
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_audit_update_record
;
2016-02-29 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                115.493(2)
_cell_angle_beta                 91.131(2)
_cell_angle_gamma                107.138(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8061(5)
_cell_length_b                   13.1997(6)
_cell_length_c                   13.2846(6)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.77
_cell_measurement_theta_min      3.02
_cell_volume                     1461.62(12)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54027
_diffrn_reflns_theta_full        37.89
_diffrn_reflns_theta_max         37.89
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    5.197
_exptl_absorpt_correction_T_max  0.5839
_exptl_absorpt_correction_T_min  0.2250
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'dark red (black)'
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         15564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.4121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                14156
_reflns_number_total             15564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01179a2.cif
_cod_data_source_block           dan17fr21
_cod_depositor_comments
'Adding full bibliography for 7225552--7225554.cif.'
_cod_database_code               7225553