Can we exchange water in a hydrate structure: a case study of etoricoxib
Mittapalli, Sudhir; Bolla, Geetha; Perumalla, Sravankumar; Nangia, Ashwini; CrystEngComm 18 (2016) 2825–; doi:10.1039/C6CE00003G

data_7224395
_publ_section_title
;
 Can we exchange water in a hydrate structure: a case study of etoricoxib
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2825
_journal_paper_doi               10.1039/C6CE00003G
_journal_volume                  18
_journal_year                    2016
_chemical_compound_source        synthetic
_chemical_formula_moiety
'2(C18 H15 Cl N2 O2 S), 0.5(C8 H14 O4), 2(H2 O), O'
_chemical_formula_sum            'C40 H41 Cl2 N4 O9 S2'
_chemical_formula_weight         856.79
_chemical_melting_point          388.2
_chemical_name_common            'etoricoxib-suberic acid cocrystal hydrate'
_chemical_name_systematic
'5-Chloro-6-methyl-3-[4-(methylsulfonyl)phenyl]-2,3-bipyridine-octanedioic acid trihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-29 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                95.187(8)
_cell_angle_beta                 113.754(12)
_cell_angle_gamma                91.242(8)
_cell_formula_units_Z            2
_cell_length_a                   12.2796(15)
_cell_length_b                   12.4817(10)
_cell_length_c                   14.8713(18)
_cell_measurement_reflns_used    7303
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.026
_cell_measurement_theta_min      2.790
_cell_volume                     2073.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.1651
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13766
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.790
_exptl_absorpt_coefficient_mu    0.316
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: wet Methanol'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7303
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3338
_reflns_number_total             7303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00003g2.cif
_cod_data_source_block           ETRSBA_trihydrate
_cod_depositor_comments
'Adding full bibliography for 7224391--7224395.cif.'
_cod_database_code               7224395
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14918