Metal-Directed Formation of Molecular Helix, Cage, and Grid Using an Asymmetric Pyridine-Pyrazole Based Bis-Chelating Ligand and Properties
Bala, Sukhen; Goswami, Arijit; Sengupta, Satirtha; Ganguly, Sumi; Bhattacharya, Sudeshna; Khanra, Sumit; Mondal, Raju; Crystal Growth & Design 13 (2013) 5068–; doi:10.1021/cg401236b

data_4508517
_publ_section_title
;
 Metal-Directed Formation of Molecular Helix, Cage, and Grid Using an
 Asymmetric Pyridine-Pyrazole Based Bis-Chelating Ligand and Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5068
_journal_paper_doi               10.1021/cg401236b
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C96 H82 B4 Co5 F16 N38 O23'
_chemical_formula_weight         2777.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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            16
_cell_length_a                   30.2868(7)
_cell_length_b                   30.2868(7)
_cell_length_c                   64.156(3)
_cell_measurement_reflns_used    16018
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.21
_cell_measurement_theta_min      2.61
_cell_volume                     58850(3)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_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  0.2373
_diffrn_reflns_av_sigmaI/netI    0.1288
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            399721
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.63
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0752 before correction'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             22512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1457
_refine_ls_number_reflns         32070
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.2170
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.004
_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          0.2342
_refine_ls_wR_factor_ref         0.2590
_reflns_number_gt                16113
_reflns_number_total             32070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg401236b_si_002.cif
_cod_data_source_block           sbco6_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        58849(3)
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               4508517