2-<i>tert</i>-Butyl-4-methyl-6-(1-piperidiniomethyl)phenol perchlorate
Xiao-Jun Zhao; Miao Du; Acta Crystallographica Section E 59 (2003) o1161–o1162; doi:10.1107/S1600536803015551

data_2202633
_publ_section_title
;
 2-<i>tert</i>-Butyl-4-methyl-6-(1-piperidiniomethyl)phenol perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1161
_journal_page_last               o1162
_journal_paper_doi               10.1107/S1600536803015551
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C17 H28 N O 1+, Cl O4 1-'
_chemical_formula_moiety         'C17 H28 N O 1+, Cl O4 1-'
_chemical_formula_sum            'C17 H28 Cl N O5'
_chemical_formula_weight         361.85
_chemical_name_systematic
; 2-tert-Butyl-4-methyl-6-(piperidyl-N-methyl)phenol
perchlorate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.297(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.639(5)
_cell_length_b                   10.390(4)
_cell_length_c                   16.466(6)
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.35
_cell_volume                     1901.2(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5523
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SAINT (Bruker 1998) and SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2656
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(F~o~^2^)+(0.06P)^2^] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1300
_reflns_number_gt                1555
_reflns_number_total             3256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6045.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z 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 
;
_cod_original_cell_volume        1901.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202633
_cod_database_fobs_code          2202633