2,2'-Piperazin-1,4-diyldimethylenebis[6-(benzyliminomethyl)-4-methylphenol]
Gunasekaran, K.; Govindasamy, L.; Shanmuga Sundara Raj, S.; Velmurugan, D.; Karunakaran, S.; Kandaswamy, M.; Acta Crystallographica Section C 52 (1996) 1027–1028; doi:10.1107/S0108270195010420

data_2004808
_publ_section_title
;
 2,2'-Piperazin-1,4-diyldimethylenebis[6-(benzyliminomethyl)-4-methylphenol]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1027
_journal_page_last               1028
_journal_paper_doi               10.1107/S0108270195010420
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C36 H40 N4 O2'
_chemical_formula_weight         560.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 98.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.931(2)
_cell_length_b                   20.811(3)
_cell_length_c                   12.479(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      23
_cell_measurement_theta_min      15
_cell_volume                     1522.6(6)
_computing_data_reduction        'SDP (Frenz, 1978)'
_computing_molecular_graphics    'PLUTO (Motherwell and Clegg, 1978)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3288
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <1.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.3584
_refine_diff_density_min         -0.2117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment
;refall except the phenolic H atom which could not be located from the
difference Fourier
;
_refine_ls_number_parameters     266
_refine_ls_number_reflns         1698
_refine_ls_R_factor_obs          0.05
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0038F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.06
_reflns_number_observed          1698
_reflns_number_total             2892
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pt1018.cif
_cod_data_source_block           pt1018a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0038F^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)+0.0038F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1522.64
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004808