An efficient strontium-based combustion inhibitor of ammonium perchlorate with a 2D-MOF structure
Huang, Yao; Peng, Rufang; Jin, Bo; New Journal of Chemistry 45 (2021) 11068–11074; doi:10.1039/D0NJ06239A

data_7060688
_publ_section_title
;
 An efficient strontium-based combustion inhibitor of ammonium perchlorate
 with a 2D-MOF structure
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11068
_journal_page_last               11074
_journal_paper_doi               10.1039/D0NJ06239A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         '0.5(C12 H16 N12 O16 Sr2), 2(H2 O)'
_chemical_formula_sum            'C6 H12 N6 O10 Sr'
_chemical_formula_weight         415.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc26sc2g
_audit_creation_date             2020-12-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-09 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.021(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7194(9)
_cell_length_b                   8.3786(7)
_cell_length_c                   17.7045(15)
_cell_measurement_reflns_used    7274
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.22
_cell_volume                     1436.2(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_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)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10470
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         3.215
_exptl_absorpt_coefficient_mu    3.821
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3640
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1454 before and 0.0508 after correction.
The Ratio of minimum to maximum transmission is 0.4882.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0191P)^2^+1.3510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1571
_reflns_number_total             1661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj06239a2.cif
_cod_data_source_block           ww
_cod_depositor_comments          'Adding full bibliography for 7060688.cif.'
_cod_database_code               7060688
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.750
_shelx_estimated_absorpt_t_min   0.679
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Restrained distances
 O1W-H1WB
 0.86 with sigma of 0.02
 O1W-H1WA
 0.86 with sigma of 0.02
 H1WB-Sr1
 3 with sigma of 0.02
 O2W-H2WB
 0.86 with sigma of 0.02
 O2W-H2WA
 0.86 with sigma of 0.02
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_shelx_res_checksum              76513
_olex2_submission_special_instructions 'No special instructions were received'