Engineering Three-Dimensional Chains of Porous Nanoballs from a 1,2,4-Triazole-carboxylate Supramolecular Synthon
Naik, Anil D.; Dîrtu, Marinela M.; Léonard, Alexandre; Tinant, Bernard; Marchand-Brynaert, Jacqueline; Su, Bao-Lian; Garcia, Yann; Crystal Growth & Design 10 (2010) 1798–; doi:10.1021/cg901473d

data_4502653
_publ_section_title
;
 Engineering Three-Dimensional Chains of Porous Nanoballs from a
 1,2,4-Triazole-carboxylate Supramolecular Synthon
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1798
_journal_paper_doi               10.1021/cg901473d
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C2 H2 B0.25 Cu0.5 F N1.5 O2.17'
_chemical_formula_weight         135.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   21.037(6)
_cell_length_b                   21.037(6)
_cell_length_c                   21.037(6)
_cell_measurement_reflns_used    ' all '
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      3.3
_cell_volume                     9310(5)
_computing_cell_refinement       ' mar '
_computing_data_collection       ' mar '
_computing_data_reduction        ' marhkl '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23138
_diffrn_reflns_theta_full        21.05
_diffrn_reflns_theta_max         21.05
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' parallelipided '
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          4.674
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+26.0280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                922
_reflns_number_total             967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901473d_si_003.cif
_cod_data_source_block           mecunosq
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value ' cubic ' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      ' I -43m '
_cod_original_formula_sum        'C2 H2 B0.25 Cu0.50 F N1.50 O2.17'
_cod_database_code               4502653