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_7049830
_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 Br2 N4 Pt 2+, 2(H2 O), 2(Br 1-)'
_chemical_formula_sum            'C12 H20 Br4 N4 O2 Pt'
_chemical_formula_weight         767.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_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                90
_cell_angle_beta                 98.9090(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0635(8)
_cell_length_b                   8.3027(9)
_cell_length_c                   17.0426(18)
_cell_measurement_reflns_used    2278
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.42
_cell_volume                     987.42(19)
_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, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.919
_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  0.0295
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7800
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.115
_diffrn_reflns_theta_min         2.419
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    15.210
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.270
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details
;
 Flack x determined using 1438 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0350
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.607
_reflns_number_gt                4204
_reflns_number_total             5295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00784a2.cif
_cod_data_source_block           150126ptbr2amp2br2_00m
_cod_depositor_comments
'Adding full bibliography for 7049828--7049831.cif.'
_cod_database_code               7049830
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.195
_shelx_estimated_absorpt_t_max   0.581
_exptl_absorpt_special_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0865 before and 0.0499 after correction.
;
_shelx_res_checksum              32689