Challenging the Ostwald rule of stages in mechanochemical cocrystallisation
Germann, Luzia S.; Arhangelskis, Mihails; Etter, Martin; Dinnebier, Robert E.; Friščić, Tomislav; Chemical Science  (2020) –; doi:10.1039/D0SC03629C

data_1558842
_publ_section_title
;
 Challenging the Ostwald rule of stages in mechanochemical
 cocrystallisation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC03629C
_journal_year                    2020
_chemical_formula_moiety         ' C6 H10 O4, C6 H6 N2 O '
_chemical_formula_structural     ' C6H7N2O C6H10O4 '
_chemical_formula_sum            'C12 H16 N2 O5'
_chemical_formula_weight         268.27
_chemical_name_systematic        ' Nicotineamide adipic '
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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'
_audit_creation_date             ' 2020-01-22 '
_audit_creation_method           ' created with TOPAS V6 '
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.776(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9815(2)
_cell_length_b                   30.3259(19)
_cell_length_c                   8.9413(4)
_cell_measurement_radiation      'Cu K\a~1~'
_cell_measurement_temperature    295
_cell_measurement_wavelength     1.540596
_cell_volume                     1347.82(12)
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295
_diffrn_detector                 ' Mythen 1K Dectris Ltd. '
_diffrn_detector_type            'Position sensitive silicon strip detector'
_diffrn_measurement_device_type  ' X '
_diffrn_radiation_monochromator  ' Ge(111) Johann-type monochromator'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540596
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_max       7
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Copper
_diffrn_source_type              ' Stoe Stadi-P '
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       powder
_exptl_crystal_F_000             568
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        81.02
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        2634
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0075
_pd_proc_2theta_range_max        81.02
_pd_proc_2theta_range_min        3.40
_pd_proc_ls_background_function  'Chebychev polynoms'
_pd_proc_ls_profile_function     'Fundamental parameter approach'
_pd_proc_ls_prof_R_factor        0.0186
_pd_proc_ls_prof_wR_expected     0.0047
_pd_proc_ls_prof_wR_factor       0.0274
_pd_proc_wavelength              1.540596
_pd_spec_mounting
; 
'0.5 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   5.79
_refine_ls_number_parameters     50
_refine_ls_R_factor_all          0.99
_refine_ls_shift/su_max          0
_cod_data_source_file            d0sc03629c2.cif
_cod_data_source_block           TOPAS-CIF-macro
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1347.80(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        ' C12 H16 N2 O5 '
_cod_database_code               1558842