Laser ignition of energetic complexes: impact of metal ion on laser initiation ability
Wang, Yu; Xu, Siyu; Li, Heng; Ma, Haixia; Zhang, Yazhou; Guo, Zhaoqi; New Journal of Chemistry 45 (2021) 12705–12710; doi:10.1039/D1NJ02345D

data_7060748
_publ_section_title
;
 Laser ignition of energetic complexes: impact of metal ion on laser
 initiation ability
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12705
_journal_page_last               12710
_journal_paper_doi               10.1039/D1NJ02345D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C6 H10 Ca N8 O13, 2(H2 O)'
_chemical_formula_sum            'C6 H16 Ca N8 O15'
_chemical_formula_weight         480.35
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2021-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-11 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7607(12)
_cell_length_b                   6.4070(4)
_cell_length_c                   30.907(2)
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.341
_cell_measurement_theta_min      2.636
_cell_volume                     3517.0(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16456
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.424
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1056 before and 0.0638 after correction. The Ratio of minimum to maximum transmission is 0.8005. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       needle
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      2.277
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0521P)^2^+8.4080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2043
_reflns_number_total             3538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02345d2.cif
_cod_data_source_block           0405ca2_0m
_cod_depositor_comments
'Adding full bibliography for 7060747--7060750.cif.'
_cod_database_code               7060748
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.771
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O11-H11A = O11-H11B
 0.85 with sigma of 0.002
 O13-H13A = O13-H13B
 0.85 with sigma of 0.002
 O14-H14A = O14-H14B
 0.85 with sigma of 0.002
 O15-H15A = O15-H15B
 0.85 with sigma of 0.002
 O16-H16A = O16-H16B
 0.85 with sigma of 0.002
 O9-H9A = O9-H9B
 0.85 with sigma of 0.002
 O12-H12A = O12-H12B
 0.9 with sigma of 0.002
 O10-H10A = O10-H10B
 0.89 with sigma of 0.002
 O10-H10B
 0.917 with sigma of 0.002
 O9-H9A
 0.85 with sigma of 0.002
 O9-H9B
 0.85 with sigma of 0.002
 O13-H13A \\sim O13-H13B
 with sigma of 0.02
 O14-H14A \\sim O14-H14B
 with sigma of 0.02
 O15-H15A \\sim O15-H15B
 with sigma of 0.02
 O16-H16A \\sim O16-H16B
 with sigma of 0.02
 O9-H9A \\sim O9-H9B
 with sigma of 0.02
 O12-H12A \\sim O12-H12B
 with sigma of 0.02
 O10-H10A \\sim O10-H10B
 with sigma of 0.02
3. Others
 Sof(O14)=Sof(H14A)=Sof(H14B)=1-FVAR(1)
 Sof(O13)=Sof(H13A)=Sof(H13B)=FVAR(1)
4.a Free rotating group:
 O15(H15A,H15B), O16(H16A,H16B)
4.b Rotating group:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A), O13(H13A,H13B),
 O14(H14A,H14B)
;
_shelx_res_checksum              46901
_olex2_submission_special_instructions 'No special instructions were received'