Insensitive energetic compounds: alkaline earth metal salts of 5,5′-dinitramino-3,3′-methylene-1H-1,2,4-bistriazolate
Wang, Yanna; Yang, Xiaoming; Hu, Jie; Li, Haibo; Li, Zhimin; Zhang, Tonglai; New Journal of Chemistry 44 (2020) 19054–19060; doi:10.1039/D0NJ03773G

data_7060063
_publ_section_title
;
 Insensitive energetic compounds: alkaline earth metal salts of
 5,5&#x2032;-dinitramino-3,3&#x2032;-methylene-1H-1,2,4-bistriazolate
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19054
_journal_page_last               19060
_journal_paper_doi               10.1039/D0NJ03773G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C5 H26 N10 O15 Sr2, C5 H4 N10 O4, 2(H2 O)'
_chemical_formula_sum            'C10 H34 N20 O21 Sr2'
_chemical_formula_weight         945.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.068(3)
_cell_length_b                   17.764(4)
_cell_length_c                   21.772(4)
_cell_measurement_reflns_used    18899
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.1463
_cell_volume                     6601(2)
_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      153.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0619
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.901
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       block
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+24.0094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6087
_reflns_number_total             7535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03773g2.cif
_cod_data_source_block           bwn18356_pl
_cod_depositor_comments
'Adding full bibliography for 7060062--7060064.cif.'
_cod_database_code               7060063
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.554
_shelx_estimated_absorpt_t_min   0.513
_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,H) groups
2.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B),
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B),
  O19(H19A,H19B), N4(H4), N7(H7), N14(H14), N17(H17), O20(H20A,H20B), O21(H21A,
 H21B)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'