Optimizing the oxygen balance by changing the A-site cations in molecular perovskite high-energetic materials
Chen, Shao-Li; Shang, Yu; He, Chun-Ting; Sun, Lin-Ying; Ye, Zi-Ming; Zhang, Wei-Xiong; Chen, Xiao-Ming; CrystEngComm 20 (2018) 7458–; doi:10.1039/C8CE01350K

data_7237081
_publ_section_title
;
 Optimizing the oxygen balance by changing the A-site cations in molecular
 perovskite high-energetic materials
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7458
_journal_paper_doi               10.1039/C8CE01350K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'Cl3 K O12, C6 H14 N2 O'
_chemical_formula_sum            'C6 H14 Cl3 K N2 O13'
_chemical_formula_weight         467.64
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-10-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-10 deposited with the CCDC.
2018-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.171(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6921(5)
_cell_length_b                   10.4526(4)
_cell_length_c                   10.0448(3)
_cell_measurement_reflns_used    4150
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      34.2290
_cell_measurement_theta_min      3.9080
_cell_volume                     1542.26(9)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  Mo
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13406
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.629
_diffrn_reflns_theta_min         3.390
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.749
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0759
_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^)+(0.1091P)^2^+1.1589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4466
_reflns_number_total             6075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01350k2.cif
_cod_data_source_block           dap-o2
_cod_database_code               7237081
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.813
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C3(H3A,H3B), C6(H6A,H6B), C5(H5A,H5B)
2.c Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_shelx_res_checksum              27061
_olex2_submission_special_instructions 'No special instructions were received'