Screening for cocrystals of succinic acid and 4-aminobenzoic acid
Issa, Nizar; Barnett, Sarah A.; Mohamed, Sharmarke; Braun, Doris E.; Copley, Royston C. B.; Tocher, Derek A.; Price, Sarah L.; CrystEngComm 14 (2012) 2454–; doi:10.1039/c2ce06325e

data_7207552
_publ_section_title
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 Screening for cocrystals of succinic acid and 4-aminobenzoic acid
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_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2454
_journal_paper_doi               10.1039/c2ce06325e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C12 H8 N2), C7 H7 N O2'
_chemical_formula_sum            'C31 H23 N5 O2'
_chemical_formula_weight         497.54
_chemical_name_common            '2(Phenazine)(4-Aminobenzoic acid)'
_chemical_name_systematic
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Phenazine 4-Aminobenzoic acid (2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.658(5)
_cell_angle_beta                 78.559(7)
_cell_angle_gamma                77.168(6)
_cell_formula_units_Z            8
_cell_length_a                   15.557(2)
_cell_length_b                   17.056(3)
_cell_length_c                   19.782(3)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.7057
_cell_measurement_theta_min      1.4763
_cell_volume                     4977.6(13)
_computing_cell_refinement       'd*TREK version 9.9 Rigaku 2007'
_computing_data_collection
'CrystalClear-SM 2.0.0 b4 1998-2008 Rigaku, Inc.'
_computing_data_reduction        'd*TREK version 9.9 Rigaku 2007'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Crystal Logic goniometer Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       '\w rotation with 1 degree frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            76255
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB within d*TREK'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Block'
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1737
_refine_ls_number_reflns         29699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1164P)^2^+1.1086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2304
_reflns_number_gt                22369
_reflns_number_total             29699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06325e.txt
_cod_data_source_block           4-AminobenzoicAcid_Phenazine
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207552