4-<i>tert</i>-Butyl-2,6-bis[(4-methyl-1-piperazinyl)methyl]phenol
Shanmuga Sundara Raj, S.; Velmurugan, D.; Subramanian, E.; Kandaswamy, M.; Acta Crystallographica Section C 50 (1994) 2007–2009; doi:10.1107/S010827019400034X

data_2010279
_publ_section_title
;
 4-<i>tert</i>-Butyl-2,6-bis[(4-methyl-1-piperazinyl)methyl]phenol
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2007
_journal_page_last               2009
_journal_paper_doi               10.1107/S010827019400034X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C22 H38 N4 O'
_chemical_formula_weight         374.6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                84.530(10)
_cell_angle_beta                 84.97(2)
_cell_angle_gamma                83.490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7200(10)
_cell_length_b                   9.9450(10)
_cell_length_c                   12.172(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     1160.2(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3825
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.45
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.07
_exptl_crystal_description       'transparent needle'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.53
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     396
_refine_ls_number_reflns         2751
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.406F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.071
_reflns_number_observed          2751
_reflns_number_total             3619
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ha1065.cif
_cod_data_source_block           ha1065_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.406F^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^2^(F)+0.406F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C22 H38 N4 O1'
_cod_database_code               2010279