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_7217912
_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            'C129.5 H163.5 Ag2 B36 Co2 N7.5 O15'
_chemical_formula_weight         2787.94
_chemical_name_systematic
; 
{(+-)-2,7,12-tripropoxy-3,8,13-
tris(2-quinolylmethyl)-10,15-dihydro-5H-tribenzo[a,d,g]
cyclononene}silver(I) cobalt(III) bis(dicarbollide)
nitromethane 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.525(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3628(7)
_cell_length_b                   43.7924(11)
_cell_length_c                   16.6371(6)
_cell_measurement_temperature    100(2)
_cell_volume                     14106.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'station I19 Diamond light source'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            96831
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.8854
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5764
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.432
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1633
_refine_ls_number_reflns         20256
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.378
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.1128
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3054
_refine_ls_wR_factor_ref         0.3462
_reflns_number_gt                15562
_reflns_number_total             20256
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216489
_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      P21/c
_cod_original_formula_sum        'C129.50 H163.50 Ag2 B36 Co2 N7.50 O15'
_cod_database_code               7217912