On the kinetics of solvate formation through mechanochemistry
Hasa, Dritan; Pastore, Mariana; Arhangelskis, Mihails; Gabriele, Benjamin; Cruz-Cabeza, Aurora J.; Rauber, Gabriela Schneider; Bond, Andrew D.; Jones, William; CrystEngComm 21 (2019) 2097–; doi:10.1039/C8CE00871J

data_7231068
_publ_section_title
;
 On the kinetics of solvate formation through mechanochemistry
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2097
_journal_paper_doi               10.1039/C8CE00871J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C7 H8 N4 O2, C4 H7 N O'
_chemical_formula_sum            'C11 H15 N5 O3'
_chemical_formula_weight         265.28
_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
;
2018-05-18 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                82.631(2)
_cell_angle_beta                 84.273(2)
_cell_angle_gamma                83.701(3)
_cell_formula_units_Z            2
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_cell_length_c                   10.9852(5)
_cell_measurement_reflns_used    7785
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      4.07
_cell_volume                     626.18(5)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14518
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         66.595
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_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.220
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_exptl_crystal_size_min          0.020
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0383P)^2^+0.2451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1872
_reflns_number_total             2206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00871j2.cif
_cod_data_source_block           wj_b2_0021
_cod_depositor_comments
'Adding full bibliography for 7231067--7231068.cif.'
_cod_database_code               7231068
_cambridge_user_name             'Mariana Pastore'
_cambridge_user_crsid            mp797
_cambridge_supervisor_name       'William Jones'
_cambridge_supervisor_crsid      wj10
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             MP119
_cambridge_data_id               WJ_B2_0021
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              98245