A novel energetic pyridine-2-carbohydrazide copper perchlorate complex: synthesis, cationic ligand structure and properties
Kuang, Bao-long; Lu, Zu-jia; Zhao, Bin-shan; Wang, Ting-wei; Sun, Mou; Zhang, Chao; Xu, Mei-qi; Yu, Qi-yao; Zhang, Jian-guo; New Journal of Chemistry 48 (2024) 7946–7952; doi:10.1039/D4NJ01095G

data_7063113
_publ_section_title
;
 A novel energetic pyridine-2-carbohydrazide copper perchlorate complex:
 synthesis, cationic ligand structure and properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7946
_journal_page_last               7952
_journal_paper_doi               10.1039/D4NJ01095G
_journal_volume                  48
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(Cl O4), H2 O, C6 H9 N3 O'
_chemical_formula_sum            'C6 H11 Cl2 N3 O10'
_chemical_formula_weight         356.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-01-11
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.788(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9151(6)
_cell_length_b                   10.5757(16)
_cell_length_c                   12.470(3)
_cell_measurement_reflns_used    1546
_cell_measurement_temperature    115.45(10)
_cell_measurement_theta_max      26.1740
_cell_measurement_theta_min      3.7990
_cell_volume                     645.9(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      115.45(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.6286
_diffrn_measurement_details
;
  1 omega  -45.00   45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -19.0000   60.0000 90

  2 omega  -12.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000 -120.0000 39

  3 omega  -53.00  -27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -37.0000 -180.0000 26

  4 omega   -7.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -37.0000 -180.0000 34

  5 omega   41.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  178.0000  150.0000 47

  6 omega   -2.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   37.0000  -90.0000 72

  7 omega  -12.00   40.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   19.0000 -120.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0005425000
_diffrn_orient_matrix_UB_12      0.0593187000
_diffrn_orient_matrix_UB_13      -0.0267753000
_diffrn_orient_matrix_UB_21      -0.0545521000
_diffrn_orient_matrix_UB_22      -0.0292767000
_diffrn_orient_matrix_UB_23      -0.0483675000
_diffrn_orient_matrix_UB_31      -0.1344372000
_diffrn_orient_matrix_UB_32      0.0116122000
_diffrn_orient_matrix_UB_33      0.0146129000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3462
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.28
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3044
_reflns_number_total             3462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj01095g2.cif
_cod_data_source_block           exp_8898_twin1_hklf5
_cod_depositor_comments
'Adding full bibliography for 7063111--7063113.cif.'
_cod_original_cell_volume        645.93(19)
_cod_database_code               7063113
_diffrn_oxdiff_twin_integration_method simultaneous