5,5'-Dibromo-2,2'-dihydroxy-3,3'-(piperazine-1,4-diyldimethylene)dibenzaldehyde
R.Thirumurugan; S.Shanmuga Sundara Raj; G.Shanmugam; Hoong-Kun Fun; K.Chinnakali; Suchada Chantrapromma; M.Marappan; M.Kandaswamy; Acta Crystallographica Section C 54 (1998) 780–781; doi:10.1107/S0108270198000614

data_2007315
_publ_section_title
5,5'-Dibromo-2,2'-dihydroxy-3,3'-(piperazine-1,4-diyldimethylene)dibenzaldehyde
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              780
_journal_page_last               781
_journal_paper_doi               10.1107/S0108270198000614
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C20 H20 Br2 N2 O4'
_chemical_formula_sum            'C20 H20 Br2 N2 O4'
_chemical_formula_weight         512.20
_chemical_name_systematic
;
5,5'-Dibromo-2,2'-dihydroxy-3,3'-(piperazine-1,4-diyldimethylene)
dibenzaldehyde
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.39(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.825(2)
_cell_length_b                   16.518(2)
_cell_length_c                   7.368(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.55
_cell_measurement_theta_min      5.24
_cell_volume                     1000.1(4)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3016
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.082
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   'empirical \y scans (Siemens, 1994)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.935
_refine_ls_goodness_of_fit_obs   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.028
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.098
_refine_ls_wR_factor_obs         .0805
_reflns_number_observed          1458
_reflns_number_total             2304
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1222.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0456P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007315