Further insight to selectivity issues in halide binding in a tiny octaazacryptand
Hossain, Md. Alamgir; Llinares, José M.; Miller, Cynthia A.; Seib, Larry; Bowman-James, Kristin; Chemical Communications  (2000) 2269–; doi:10.1039/b004167j

data_7111016
_publ_section_title
;
 Further insight to selectivity issues in halide binding in a tiny
 octaazacryptand
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2269
_journal_paper_doi               10.1039/b004167j
_journal_year                    2000
_chemical_formula_sum            'C18 H54 Cl6 N8 O2.75'
_chemical_formula_weight         639.39
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.143(7)
_cell_length_b                   21.64(1)
_cell_length_c                   11.97(3)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      18.9
_cell_measurement_theta_min      14.4
_cell_volume                     3145(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04958
_diffrn_orient_matrix_UB_12      -0.03184
_diffrn_orient_matrix_UB_13      0.03372
_diffrn_orient_matrix_UB_21      0.05063
_diffrn_orient_matrix_UB_22      0.00359
_diffrn_orient_matrix_UB_23      -0.06559
_diffrn_orient_matrix_UB_31      0.04195
_diffrn_orient_matrix_UB_32      0.03330
_diffrn_orient_matrix_UB_33      0.03931
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.161
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2679
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        -6.75
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.256
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1368.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.396
_refine_ls_goodness_of_fit_ref   1.570
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     316
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0690
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                1630
_reflns_number_total             2679
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            b004167jsup1.cif
_cod_data_source_block           '_crystal_333______________'
_cod_depositor_comments
;
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        3144(5)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C18 H54 Cl6 N8 O2.75 '
_cod_database_code               7111016