A monoclinic polymorph of 4,4'-dichloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
Kubono, Koji; Tsuno, Yuki; Tani, Keita; Yokoi, Kunihiko; Acta Crystallographica Section E 64 (2008) o2446–; doi:10.1107/S1600536808038750

data_2220347
_publ_section_title
;
 A monoclinic polymorph of
 4,4'-dichloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
;
_journal_coeditor_code           SI2131
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2446
_journal_paper_doi               10.1107/S1600536808038750
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H20 Cl2 N2 O2'
_chemical_formula_moiety         'C18 H20 Cl2 N2 O2'
_chemical_formula_sum            'C18 H20 Cl2 N2 O2'
_chemical_formula_weight         367.26
_chemical_name_systematic
;
4,4'-dichloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.45(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.755(4)
_cell_length_b                   9.2667(17)
_cell_length_c                   5.9771(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.2
_cell_volume                     867.1(4)
_computing_cell_refinement       'WinAFC (Rigaku/MSC, 2006)'
_computing_data_collection       'WinAFC (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2462
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1994
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.002Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                1316
_reflns_number_total             1994
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            si2131.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220347