A Highly Stable Octa-coordinated Energetic Complex
Tong, Wenchao; Bian, Mei; Feng, Yongan; Zhang, Tonglai; Hu, Shuangqi; Yang, Li; CrystEngComm  (2020) –; doi:10.1039/D0CE01008A

data_7241238
_publ_section_title
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 A Highly Stable Octa-coordinated Energetic Complex
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_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01008A
_journal_year                    2020
_chemical_formula_moiety         'C16 H22 Cd2 N18 O20'
_chemical_formula_sum            'C16 H22 Cd2 N18 O20'
_chemical_formula_weight         1011.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2014-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_audit_update_record
;
2014-07-15 deposited with the CCDC.	2020-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                114.942(3)
_cell_angle_beta                 91.849(2)
_cell_angle_gamma                95.634(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7293(17)
_cell_length_b                   10.047(2)
_cell_length_c                   10.550(3)
_cell_measurement_temperature    183(2)
_cell_volume                     736.8(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      183.15
_diffrn_measured_fraction_theta_full 0.9785
_diffrn_measured_fraction_theta_max 0.9781
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10860
_diffrn_reflns_theta_full        31.5283
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.4846
_exptl_absorpt_correction_type   Multi-scans
_exptl_crystal_density_diffrn    2.2788
_exptl_crystal_F_000             498.6763
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.9692
_refine_diff_density_min         -1.2029
_refine_diff_density_rms         0.1240
_refine_ls_d_res_high            0.6796
_refine_ls_d_res_low             7.6663
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9992
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0398P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4370
_reflns_number_total             4820
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce01008a2.cif
_cod_data_source_block           bn3141
_cod_original_cell_volume        736.9(3)
_cod_database_code               7241238
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1a,H1b), N4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C5(H5a)
2.c X=CH2 refined with riding coordinates:
 N3(H3a,H3b), N6(H6a,H6b)
;
_olex2_submission_special_instructions 'No special instructions were received'