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_7217911
_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            'C106 H118 Cd2 N12 O35'
_chemical_formula_weight         2344.92
_chemical_name_systematic
; 
aquodonitro[(+-)-2,7,12-tripropoxy-3,8,13-tris(4-pyridylcarboxy)-
10,15-dihydro-5H-tribenzo[a,d,g]cyclononene]cadmium(II)
diethylether dimethylformamide clathrate
;
_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                 111.954(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.700(3)
_cell_length_b                   9.6729(10)
_cell_length_c                   38.853(4)
_cell_measurement_temperature    150(2)
_cell_volume                     13490(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            85444
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4856
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.243
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.617
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         11416
_refine_ls_number_restraints     755
_refine_ls_restrained_S_all      1.577
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1335
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.004
_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          0.3850
_refine_ls_wR_factor_ref         0.4291
_reflns_number_gt                7036
_reflns_number_total             11416
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216488
_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               7217911