2,6-Bis[bis(2-pyridiniomethyl)aminomethyl]-4-<i>tert</i>-butylphenol dichloride diperchlorate hydrate
Gomes, Jonnes Taylor; Hazell, Alan; McKenzie, Christine J.; Acta Crystallographica Section C 56 (2000) 382–383; doi:10.1107/S0108270199016315

data_2010724
_publ_section_title
;
 2,6-Bis[bis(2-pyridiniomethyl)aminomethyl]-4-<i>tert</i>-butylphenol
 dichloride diperchlorate hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              382
_journal_page_last               383
_journal_paper_doi               10.1107/S0108270199016315
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C36 H44 N6 O 4+ , 2Cl - , 2ClO4 - , 0.132H2 O'
_chemical_formula_moiety         'C36 H44 N6 O 4+ , 2Cl - , 2ClO4 - , 0.132H2 O'
_chemical_formula_sum            'C36 H44.264 Cl4 N6 O9.132'
_chemical_formula_weight         848.97
_chemical_name_common            bpbpH5(Cl2)(ClO4)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 110.4910(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.3760(10)
_cell_length_b                   13.0504(8)
_cell_length_c                   15.8870(9)
_cell_measurement_reflns_used    5631
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      1.9
_cell_volume                     3957.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
 ORTEPIII (Burnett & Johnson, 1996), KRYSTAL
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS (Reference? 1962), KRYSTAL'
_computing_structure_solution
;
 SIR97 (Cascarano et al., 1996), KRYSTAL (Hazell, 1995)
;
_diffrn_ambient_temperature      120
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;
\w rotation scans with narrow
frames
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .055
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39525
_diffrn_reflns_reduction_process 0
_diffrn_reflns_theta_max         29.8
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .360
_exptl_absorpt_correction_T_max  .975
_exptl_absorpt_correction_T_min  .885
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1773.3
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .10
_refine_diff_density_max         .40(5)
_refine_diff_density_min         -.46(5)
_refine_ls_extinction_coef       150(17)
_refine_ls_extinction_method
;
Becker & Coppens (1974) type 1
Lorentzian isotropic
;
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6374
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .0018
_refine_ls_shift/su_mean         .00007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s~cs~(F^2^) + 1.03F^2^]^1/2^ - F|}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .037
_reflns_number_gt                6374
_reflns_number_total             10979
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            gs1067.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 55 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/{[\s~cs~(F^2^) + 1.03F^2^]^1/2^ - F|}^2^' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/{[\s~cs~(F^2^) + 1.03F^2^]^1/2^ - F|}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3957.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010724
_cod_database_fobs_code          2010724