4,5-Dichlorophthalic acid–<i>trans</i>-cinnamamide(1/2) and 3,4,5,6-tetrachlorophthalic acid–<i>trans</i>-cinnamamide(1/2)
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e509–e510; doi:10.1107/S010827010001338X

data_2011542
_publ_section_title
;
 4,5-Dichlorophthalic acid--<i>trans</i>-cinnamamide(1/2) and
 3,4,5,6-tetrachlorophthalic acid--<i>trans</i>-cinnamamide(1/2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e509
_journal_page_last               e510
_journal_paper_doi               10.1107/S010827010001338X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C8 H2 Cl4 O4, 2C9 H9 N1 O1'
_chemical_formula_moiety         'C8 H2 Cl4 O4, 2C9 H9 N1 O1'
_chemical_formula_sum            'C26 H20 Cl4 N2 O6'
_chemical_formula_weight         598.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.48(2)
_cell_angle_beta                 110.570(10)
_cell_angle_gamma                91.58(2)
_cell_formula_units_Z            2
_cell_length_a                   9.937(2)
_cell_length_b                   15.895(4)
_cell_length_c                   9.015(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     1328.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
;TEXSAN
(Molecular Structure Corporation, 1999)
;
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6442
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .490
_exptl_absorpt_correction_T_max  .929
_exptl_absorpt_correction_T_min  .772
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .15
_refine_diff_density_max         .27
_refine_diff_density_min         -.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6092
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0471P)^2^+0.6677P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .113
_reflns_number_gt                4659
_reflns_number_total             6092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0400.cif
_cod_data_source_block           II
_cod_database_code               2011542