Adaptability of aripiprazole towards forming isostructural hydrogen bonding networks in multi-component salts: a rare case of strong O–H⋯O− ↔ weak C–H⋯O mimicry
Nanubolu, Jagadeesh Babu; Sridhar, Balasubramanian; Ravikumar, Krishnan; Cherukuvada, Suryanarayan; CrystEngComm 15 (2013) 4321–; doi:10.1039/c3ce00022b

data_7210042
_publ_section_title
;
 Adaptability of aripiprazole towards forming isostructural hydrogen
 bonding networks in multi-component salts: a rare case of strong
 O--H&#x22EF;O&#x2212; &#x2194; weak C--H&#x22EF;O mimicry
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4321
_journal_paper_doi               10.1039/c3ce00022b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C23 H28 Cl2 N3 O2),2(C7 H5 O4),H2O'
_chemical_formula_sum            'C30 H34 Cl2 N3 O6.5'
_chemical_formula_weight         611.50
_chemical_name_common
;
Aripiprazole-2,5-dihydroxybenzoate hemihydrate
;
_chemical_name_systematic
;
Aripiprazole-2,5-dihydroxybenzoate hemihydrate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.4165(19)
_cell_length_b                   9.7801(6)
_cell_length_c                   20.5636(13)
_cell_measurement_reflns_used    6299
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.32
_cell_volume                     5899.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55196
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9185
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         10383
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0967P)^2^+1.8066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                8103
_reflns_number_total             10383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00022b.txt
_cod_data_source_block           ao21m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7210042