Navigating the Waters of Unconventional Crystalline Hydrates.
Braun, Doris E.; Koztecki, Lien H.; McMahon, Jennifer A.; Price, Sarah L.; Reutzel-Edens, Susan M; Molecular pharmaceutics 12 (2015) 3069–3088; doi:10.1021/acs.molpharmaceut.5b00357

data_1520723
_publ_section_title
;
 Navigating the Waters of Unconventional Crystalline Hydrates.
;
_journal_issue                   8
_journal_name_full               'Molecular pharmaceutics'
_journal_page_first              3069
_journal_page_last               3088
_journal_paper_doi               10.1021/acs.molpharmaceut.5b00357
_journal_volume                  12
_journal_year                    2015
_chemical_formula_moiety         'C22  H25  N3  O3, 2(H2 O)'
_chemical_formula_sum            'C22 H29 N3 O5'
_chemical_formula_weight         415.48
_chemical_name_systematic
;
3-(4-dibenzo[b,f][1,4]oxepin-11-yl-piperazin-1-yl)-2,2-dimethylpropanoic acid 
Dihydrate

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-04-22T09:59:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.195(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.212(2)
_cell_length_b                   9.1505(15)
_cell_length_c                   18.160(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2118.7(6)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8-based 3-circle geometry'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15085
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.745
_diffrn_reflns_theta_min         3.466
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin fragment'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0727P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                2408
_reflns_number_total             3575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mp5b00357_si_002.cif
_cod_data_source_block           Hy2
_cod_depositor_comments
'Adding full bibliography for 1520723--1520725.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1520723