Solvatomorphism and Phase Transformation of CL-20: Probing Properties and Investigating Mechanisms
Pan, Bochen; Wang, Zhanzhong; Shen, Yichun; Wei, Liangxiao; Wei, Hongyuan; Dang, Leping; CrystEngComm  (2020) –; doi:10.1039/D0CE00059K

data_7240422
_publ_section_title
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 Solvatomorphism and Phase Transformation of CL-20: Probing Properties and
 Investigating Mechanisms
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00059K
_journal_year                    2020
_chemical_formula_moiety         'C6 H6 N12 O12, C6 H10 O4'
_chemical_formula_sum            'C12 H16 N12 O16'
_chemical_formula_weight         584.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-07-20 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9666(16)
_cell_length_b                   18.078(4)
_cell_length_c                   15.915(3)
_cell_measurement_reflns_used    6132
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8346
_cell_measurement_theta_min      2.5755
_cell_volume                     2275.4(8)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.865
_diffrn_reflns_theta_min         2.575
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0164(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0575P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3957
_reflns_number_total             5400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00059k2.cif
_cod_data_source_block           1905619
_cod_database_code               7240422
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.028) H2(0.027) H3(0.026) H4(0.027) H5(0.03) H6(0.03)
 H7A(0.088) H7B(0.088) H7C(0.088) H8A(0.049) H8B(0.049) H11A(0.052) H11B(0.052)
 H12A(0.087) H12B(0.087) H12C(0.087)
 Fixed X: H1(0.40902) H2(0.268094) H3(0.057363) H4(-0.088721) H5(0.496448)
 H6(0.290594) H7A(-0.004146) H7B(-0.124043) H7C(-0.072758) H8A(-0.347054) H8B(-
 0.226736) H11A(-0.275525) H11B(-0.141794) H12A(-0.349752) H12B(-0.483722)
 H12C(-0.412624)
 Fixed Y: H1(0.753006) H2(0.65083) H3(0.77986) H4(0.679939) H5(0.586349)
 H6(0.603202) H7A(0.644406) H7B(0.6493) H7C(0.570323) H8A(0.597282)
 H8B(0.596984) H11A(0.949189) H11B(0.956647) H12A(0.923012) H12B(0.912372)
 H12C(0.993071)
 Fixed Z: H1(0.17004) H2(0.211044) H3(-0.034337) H4(0.00894) H5(0.021576) H6(-
 0.095218) H7A(-0.290555) H7B(-0.378592) H7C(-0.337901) H8A(-0.312379) H8B(-
 0.224215) H11A(-0.181244) H11B(-0.098174) H12A(-0.013472) H12B(-0.095931)
 H12C(-0.070196)
;
_shelx_res_checksum              43741
_shelx_hkl_checksum              89149
_olex2_submission_special_instructions 'No special instructions were received'