MX-type single chain complexes with an aromatic in-plane ligand: incorporation of aromatic interactions for stabilizing the chain structure.
Afrin, Unjila; Iguchi, Hiroaki; Mian, Mohammad Rasel; Takaishi, Shinya; Yamakawa, Hiromichi; Terashige, Tsubasa; Miyamoto, Tatsuya; Okamoto, Hiroshi; Yamashita, Masahiro; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7828–7834; doi:10.1039/c9dt00784a

data_7049829
_publ_section_title
;
 MX-type single chain complexes with an aromatic in-plane ligand:
 incorporation of aromatic interactions for stabilizing the chain
 structure.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7828
_journal_page_last               7834
_journal_paper_doi               10.1039/c9dt00784a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C12 H16 N4 Pt 2+, 2(Br 1-)'
_chemical_formula_sum            'C12 H16 Br2 N4 Pt'
_chemical_formula_weight         571.20
_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_method           SHELXL-2018/3
_audit_update_record
;
2019-04-19 deposited with the CCDC.    2019-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                110.7541(12)
_cell_angle_beta                 100.1651(14)
_cell_angle_gamma                99.2081(14)
_cell_formula_units_Z            1
_cell_length_a                   6.9135(5)
_cell_length_b                   7.2643(5)
_cell_length_c                   8.2243(6)
_cell_measurement_reflns_used    3766
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.74
_cell_volume                     368.89(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5084
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.672
_diffrn_reflns_theta_min         2.737
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.917
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_description       needle
_exptl_crystal_F_000             264
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water/acetone'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0257
_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/[\s^2^(Fo^2^)+(0.0197P)^2^+0.3605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             2473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00784a2.cif
_cod_data_source_block           20180524ptampbr2_rt_5_0m
_cod_depositor_comments
'Adding full bibliography for 7049828--7049831.cif.'
_cod_database_code               7049829
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.247
_shelx_estimated_absorpt_t_max   0.468
_exptl_absorpt_special_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0902 before and 0.0343 after correction.
;
_shelx_res_checksum              92087