Inclusion Complex of <i>N</i>,<i>N</i>'-(1,1'-Dimethylene-3,3'-biisoquinoline 2,2'-dioxide)-4,13-diaza-18-crown-6 with Sodium Bromide
Suwinska, K.; Acta Crystallographica Section C 51 (1995) 2232–2235; doi:10.1107/S0108270195004136

data_2004140
_publ_section_title
;
 Inclusion Complex of
 <i>N</i>,<i>N</i>'-(1,1'-Dimethylene-3,3'-biisoquinoline
 2,2'-dioxide)-4,13-diaza-18-crown-6 with Sodium Bromide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2232
_journal_page_last               2235
_journal_paper_doi               10.1107/S0108270195004136
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C32 H40 Br N4 Na O7'
_chemical_formula_weight         695.58
_chemical_name_systematic
;
N,N'[1,1'-dimethylene-3,3'-biisoquinoline 2,2'-dioxide]4,13-diaza-18-crown-6
sodium bromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                101.850(10)
_cell_angle_beta                 112.300(10)
_cell_angle_gamma                90.660(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6250(10)
_cell_length_b                   12.598(2)
_cell_length_c                   13.5510(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      8
_cell_volume                     1634.4(4)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (B. A. Frenz & Associates Inc., 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976); ATOMS (Dowty, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SDP; SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       \w-2\q
_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  0.0121
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7032
_diffrn_reflns_theta_max         74.89
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pale-yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      1.417
_exptl_crystal_density_method    'flotation in CHCl~3~-CH~2~Cl~2~'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.434
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.7746P] where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1068
_refine_ls_wR_factor_obs         0.1050
_reflns_number_observed          6368
_reflns_number_total             6713
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1105.cif
_cod_data_source_block           king24
_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 

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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (28
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.7746P] where P=(Fo^2^+2F~c~^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^)+(0.0543P)^2^+0.7746P] where P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1634.4(3)
_cod_database_code               2004140