Coordination molecular hats binding acetonitrile via C–H⋯π interactions
Liu, Li-Xia; Huang, Hai-Ping; Li, Xin; Sun, Qing-Fu; Sun, Cui-Rong; Li, Yi-Zhi; Yu, Shu-Yan; Dalton Transactions  (2008) 1544–1546; doi:10.1039/b719605a

data_7003788
_publ_section_title
;
 Coordination molecular hats binding acetonitrile via C--H&#x22EF;\p
 interactions
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1544
_journal_page_last               1546
_journal_paper_doi               10.1039/b719605a
_journal_year                    2008
_chemical_formula_moiety
'C93 H87 N12 O15 Pd3, C4 H10 O, 3(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C103 H106 F18 N15 O16 P3 Pd3'
_chemical_formula_weight         2564.14
_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
_cell_angle_alpha                97.49(2)
_cell_angle_beta                 100.866(8)
_cell_angle_gamma                97.15(2)
_cell_formula_units_Z            2
_cell_length_a                   14.013(3)
_cell_length_b                   18.506(4)
_cell_length_c                   22.193(4)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.11
_cell_volume                     5538(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32622
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         19302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0509
_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^)+(0.051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                13416
_reflns_number_total             19302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719605a.txt
_cod_data_source_block           1993c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7003788