Acemetacin cocrystal structures by powder X-ray diffraction
Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini; IUCrJ 4 (2017) –; doi:10.1107/S2052252517002305

data_1545539
_publ_section_title
;
 Acemetacin cocrystal structures by powder X-ray diffraction
;
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252517002305
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C21 H18 Cl N O6, C6 H6 N2 O'
_chemical_formula_sum            'C27 H24 Cl N3 O7'
_chemical_formula_weight         537.94
_chemical_melting_point          384
_chemical_name_common            ACEMETACINNICOTINAMIDEFORMI
_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'
_audit_creation_method           'MRIA, SHELXL-97, manual'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.328(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.8977(11)
_cell_length_b                   40.914(4)
_cell_length_c                   12.8874(19)
_cell_measurement_reflns_used    1305
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      37.5
_cell_measurement_theta_min      2.13
_cell_volume                     2540.6(7)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection
'<i>G670 Imaging Plate Guinier Camera Software</i> (Huber, 2002)'
_computing_data_reduction
'<i>G670 Imaging Plate Guinier Camera Software</i>'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'MRIA, SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_type            'Imaging Plate'
_diffrn_measurement_device       'Guinier camera G670'
_diffrn_radiation_monochromator  'Curved Germanium (111)'
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54059
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    1.784
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_pd_block_diffractogram_id       NAM
_pd_char_colour                  yellow
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
Dept. of Chemistry, Moscow State University, 119991 Moscow, Russia
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        75.000
_pd_meas_2theta_range_min        3.000
_pd_meas_number_of_points        7201
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             298(2)
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        75.000
_pd_proc_2theta_range_min        3.000
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr
;
March-Dollase (1986) texture correction.
Direction of preferred orientation [100],
texture parameter r = 0.98(1).
;
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0160
_pd_proc_ls_prof_wR_expected     0.0167
_pd_proc_ls_prof_wR_factor       0.0180
_pd_proc_wavelength              1.54059
_pd_spec_mounting
; 
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     195
_refine_ls_number_restraints     125
_refine_ls_R_I_factor            0.0358
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ed5011.cif
_cod_data_source_block           ACMNAMI
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1545539