[NiL]3[BTC]2??14H2O [L???=???3,10-bis(2-ethyl)-1,3,5,8,10,12-hexaazacyclotetradecane, BTC???=???1,3,5-benzenetricarboxylate]: synthesis, structure and unique selective guest molecule absorption propertiesElectronic supplementary information (ESI) available: 1H NMR spectra of dried 1, as prepared and after immersion in different solvent mixtures. See http://www.rsc.org/suppdata/nj/b2/b202220f/
Lu, Tong-Bu; Xiang, Hua; Luck, Rudy L.; Jiang, Long; Mao, Zong-Wan; Ji, Liang-Nian; New Journal of Chemistry 26 (2002) 969–; doi:10.1039/b202220f

data_7050867
_publ_section_title
;
 [NiL]3[BTC]2??14H2O
 [L???=???3,10-bis(2-ethyl)-1,3,5,8,10,12-hexaazacyclotetradecane,
 BTC???=???1,3,5-benzenetricarboxylate]: synthesis, structure and
 unique selective guest molecule absorption propertiesElectronic
 supplementary information (ESI) available: 1H NMR spectra of dried 1,
 as prepared and after immersion in different solvent mixtures. See
 http://www.rsc.org/suppdata/nj/b2/b202220f/
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              969
_journal_paper_doi               10.1039/b202220f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C54 H124 N18 Ni3 O26'
_chemical_formula_weight         1617.9
_chemical_name_systematic
; 
? 
;
_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                115.233(4)
_cell_angle_beta                 93.117(5)
_cell_angle_gamma                96.030(5)
_cell_formula_units_Z            1
_cell_length_a                   8.541(2)
_cell_length_b                   14.920(4)
_cell_length_c                   17.352(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1977.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13265
_diffrn_reflns_theta_full        29.87
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.798
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2302
_reflns_number_gt                4745
_reflns_number_total             9948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202220f.txt
_cod_data_source_block           ni
_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_cell_volume        1977.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050867