Cyclometallated Platinum(II) and Palladium(II) Complexes Containing 1,5-Diarylbiguanides: Synthesis, Characterisation and Hydrogen Bond-directed Assembly
McMorran, David; McKay, Aidan P.; Gordon, Keith; Shillito, Georgina E.; CrystEngComm  (2017) –; doi:10.1039/C7CE01805C

data_7229575
_publ_section_title
;
 Cyclometallated Platinum(II) and Palladium(II) Complexes Containing
 1,5-Diarylbiguanides: Synthesis, Characterisation and Hydrogen
 Bond-directed Assembly
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01805C
_journal_year                    2017
_chemical_formula_moiety         'C14 H11 F4 N5'
_chemical_formula_sum            'C14 H11 F4 N5'
_chemical_formula_weight         325.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-10 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.992(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1493(2)
_cell_length_b                   11.5438(2)
_cell_length_c                   17.1104(3)
_cell_measurement_reflns_used    6611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.0540
_cell_measurement_theta_min      4.6280
_cell_volume                     1390.70(5)
_computing_cell_refinement
;
'Wed Mar 27 10:40:59 2013'
;
_computing_data_collection
;
'Wed Mar 27 10:40:59 2013'
;
_computing_data_reduction
;
'Wed Mar 27 10:40:59 2013'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10672
_diffrn_reflns_theta_full        75.25
_diffrn_reflns_theta_max         75.25
_diffrn_reflns_theta_min         4.64
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Wed Mar 27 10:40:59 2013'
;
_exptl_crystal_colour
;
'Wed Mar 27 10:40:59 2013'
;
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
'Wed Mar 27 10:40:59 2013'
;
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.349
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.349
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.1624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                2485
_reflns_number_total             2819
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7ce01805c2.cif
_cod_data_source_block           dma72
_cod_database_code               7229575