The complexation of halide ions by a calix[6]pyrrole
Cafeo, Grazia; Kohnke, Franz H.; Torre, Giovanna L. La; White, Andrew J. P.; Williams, David J.; Chemical Communications  (2000) 1207–; doi:10.1039/b002239j

data_7115106
_publ_section_title
;
 The complexation of halide ions by a calix[6]pyrrole
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1207
_journal_paper_doi               10.1039/b002239j
_journal_year                    2000
_chemical_formula_sum            'C62 H92 Br Cl8 N7'
_chemical_formula_weight         1298.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.004(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.4715(15)
_cell_length_b                   9.8009(11)
_cell_length_c                   20.0372(8)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      11.12
_cell_volume                     3431.1(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5380
_diffrn_reflns_theta_max         63.81
_diffrn_reflns_theta_min         3.36
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.997
_exptl_absorpt_correction_T_max  0.7189
_exptl_absorpt_correction_T_min  0.4257
_exptl_absorpt_correction_type   'Lamina [1 0 -1]'
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.780
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       0.0021(2)
_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_all   1.051
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_obs          0.0540
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+3.5517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1447
_refine_ls_wR_factor_obs         0.1417
_reflns_number_observed          5253
_reflns_number_total             5380
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002239j.txt
_cod_data_source_block           FK9907L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+3.5517P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0974P)^2^+3.5517P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pn
_cod_original_formula_sum        'C62 H92 N7 Cl8 Br'
_cod_database_code               7115106