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_7231067
_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         '2(C7 H8 N4 O2), 3(C4 H7 N O)'
_chemical_formula_sum            'C26 H37 N11 O7'
_chemical_formula_weight         615.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-05-18 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   15.2376(6)
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_cell_measurement_theta_min      3.40
_cell_volume                     2864.58(19)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
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_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0465
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_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_source                   'Incoatec I\mS Cu microsource'
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_extinction_coef       0.00119(12)
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_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0414
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+1.4703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4616
_reflns_number_total             5085
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7231067--7231068.cif.'
_cod_database_code               7231067
_cambridge_user_name             'Mariana Pastore'
_cambridge_user_crsid            mp797
_cambridge_supervisor_name       'William Jones'
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_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
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_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.932
_shelx_res_checksum              38809