Tuning the coordination chemistry of cyclotriveratrylene ligand pairs through alkyl chain aggregation
Henkelis, James J.; Hardie, Michaele J.; CrystEngComm 16 (2014) 8138–; doi:10.1039/C4CE00467A

data_7217913
_publ_section_title
;
 Tuning the coordination chemistry of cyclotriveratrylene ligand pairs
 through alkyl chain aggregation
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              8138
_journal_paper_doi               10.1039/C4CE00467A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C268 H234 F36 N12 O49 Pd6'
_chemical_formula_weight         5729.07
_chemical_name_systematic
; 
[dodeca(trifluoroacetate)tetra{(+-)-2,7,12-tripropoxy-3,8,13-
tris(2-quinolylmethyl)-10,15-dihydro-5H-tribenzo[a,d,g]
cyclononene}hexaplatinum(II) ether
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.365(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.057(5)
_cell_length_b                   44.917(9)
_cell_length_c                   40.687(8)
_cell_measurement_temperature    150(2)
_cell_volume                     38165(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            81180
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.9466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Complex was isolated from a mixture of solvents (acetonitrile, 
nitromethane, water and diethylether). Due to the mixture of 
solvents used the composition of solvent removed by the SQUEEZE 
routine cannot be established but equates to up to 1780 e per 
formula unit. Quoted formula and dependent parameters do not include this ambiguous solvent content.
;
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.546
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         17764
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.552
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0914
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2572
_reflns_number_gt                10804
_reflns_number_total             17764
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216490
_cod_data_source_file            c4ce00467a2.cif
_cod_data_source_block           c:
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7217913