Monoclinic and orthorhombic polymorphs of 4,4',6,6'-tetrachloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
Kubono, Koji; Yokoi, Kunihiko; Acta Crystallographica Section C 63 (2007) o535–o537; doi:10.1107/S0108270107035408

data_2016154
_publ_section_title
;
 Monoclinic and orthorhombic polymorphs of
 4,4',6,6'-tetrachloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
;
_journal_coeditor_code           GG3104
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o535
_journal_page_last               o537
_journal_paper_doi               10.1107/S0108270107035408
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H18 Cl4 N2 O2'
_chemical_formula_moiety         'C18 H18 Cl4 N2 O2'
_chemical_formula_sum            'C18 H18 Cl4 N2 O2'
_chemical_formula_weight         436.14
_chemical_melting_point          511
_chemical_name_systematic
;
4,4',6,6'-tetrachloro-2,2'-(piperazin-1,4-diyldimethylene)diphenol
;
_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                90.0000
_cell_angle_beta                 111.972(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.4861(13)
_cell_length_b                   17.2008(13)
_cell_length_c                   8.0283(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.6
_cell_volume                     958.7(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       'WinAFC (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  CrystalStructure
_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 AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2364
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1528
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0024Fo^2^ + 1\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                1526
_reflns_number_total             2215
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            gg3104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016154
_cod_database_fobs_code          2016154