4,4'-Dichloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
Kubono, Koji; Tsuno, Yuki; Tani, Keita; Yokoi, Kunihiko; Acta Crystallographica Section E 64 (2008) o2309–; doi:10.1107/S1600536808035769

data_2220339
_publ_section_title
;
 4,4'-Dichloro-2,2'-(piperazine-1,4-diyldimethylene)diphenol
;
_journal_coeditor_code           SI2120
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2309
_journal_paper_doi               10.1107/S1600536808035769
_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           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.055(4)
_cell_length_b                   21.214(11)
_cell_length_c                   11.873(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      13.7
_cell_volume                     3540(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5928
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1536.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2739
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0011Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                2735
_reflns_number_total             4066
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            si2120.cif
_cod_data_source_block           I
_cod_database_code               2220339
_cod_database_fobs_code          2220339