Supramolecular Architectures of Pt(II) Complexes Controlled by Hydrogen Bonds and by Guest Molecules
Bacchi, Alessia; Carcelli, Mauro; Pelagatti, Paolo; Rispoli, Gabriele; Rogolino, Dominga; Crystal Growth & Design 12 (2012) 387–; doi:10.1021/cg201185c

data_4502938
_publ_section_title
;
 Supramolecular Architectures of Pt(II) Complexes Controlled by Hydrogen
 Bonds and by Guest Molecules
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              387
_journal_paper_doi               10.1021/cg201185c
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C39 H39 Cl2 N2 O3 Pt'
_chemical_formula_weight         849.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.515(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.256(2)
_cell_length_b                   8.3350(10)
_cell_length_c                   21.056(2)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      4
_cell_volume                     3548.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  diffractometer
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38443
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    4.145
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.760579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS procedure'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.365
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                5509
_reflns_number_total             7279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201185c_si_001.cif
_cod_data_source_block           Pt-2MeOH
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4502938