Electrochemically induced co-crystallization for product removal
Urbanus, Johan; Roelands, C. P. Mark; Mazurek, Jaroslaw; Verdoes, Dirk; ter Horst, Joop H.; CrystEngComm 13 (2011) 2817–; doi:10.1039/c0ce00284d

data_7205590
_publ_section_title
;
 Electrochemically induced co-crystallization for product removal
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2817
_journal_paper_doi               10.1039/c0ce00284d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C9 H8 O2, C7 H6 N2 O3'
_chemical_formula_sum            'C16 H14 N2 O5'
_chemical_formula_weight         314.29
_chemical_name_common            'cinnamic acid 3-nitrobenzamide co-crystal'
_chemical_name_systematic
;cinnamic acid 3-nitrobenzamide co-crystal

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.167(7)
_cell_angle_beta                 100.702(5)
_cell_angle_gamma                116.683(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9358(5)
_cell_length_b                   7.3424(4)
_cell_length_c                   16.7449(9)
_cell_measurement_temperature    295
_cell_volume                     745.05(8)
_computing_cell_refinement       'TOPAS (Coelho, 2009)'
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'TOPAS (Coelho, 2009)'
_computing_publication_material
'enCIFer (Version 1.1; Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'TOPAS (Coelho, 2009)'
_computing_structure_solution    'TOPAS (Coelho, 2009)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            348
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             328
_pd_char_colour                  white
_pd_char_particle_morphology     needles
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        55
_pd_meas_2theta_range_min        3
_pd_meas_number_of_points        3298
_pd_meas_scan_method             step
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
;
A spherical harmonics-based preferred orientation correction
(J\"arvinen, 1993) was applied with TOPAS (Coelho, 2009) during
the Rietveld refinement.
;
_pd_proc_ls_profile_function
;
Fundamental parameters with axial divergence correction.
;
_pd_proc_ls_prof_R_factor        0.0231
_pd_proc_ls_prof_wR_expected     0.0105
_pd_proc_ls_prof_wR_factor       0.0334
_pd_spec_mounting                '0.5 mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   3.202
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_constraints    1
_refine_ls_number_parameters     151
_refine_ls_number_restraints     81
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c0ce00284d.txt
_cod_data_source_block           I
_cod_original_cell_volume        745.05(9)
_cod_database_code               7205590