Fascinating 3D energetic [Ag2(N5)2(EDA)]n: filling the ethylenediamine molecules into [Ag(N5)]n framework
Zhang, Xiaopeng; Hou, Tianyang; Lin, Qiuhan; Wang, Pengcheng; Li, Dongxue; Xu, Yuangang; Lu, Ming; CrystEngComm  (2022) –; doi:10.1039/D2CE00086E

data_7244324
_publ_section_title
;
 Fascinating 3D energetic [Ag2(N5)2(EDA)]n: filling the ethylenediamine
 molecules into [Ag(N5)]n framework
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00086E
_journal_year                    2022
_chemical_formula_moiety         '0.5(Ag6 N40), Ag H6 N2'
_chemical_formula_sum            'Ag4 H6 N22'
_chemical_formula_weight         745.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.847(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0932(18)
_cell_length_b                   9.1069(17)
_cell_length_c                   9.8502(19)
_cell_measurement_reflns_used    2704
_cell_measurement_temperature    220
_cell_measurement_theta_max      22.259
_cell_measurement_theta_min      2.435
_cell_volume                     772.0(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6195
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.175
_diffrn_reflns_theta_min         2.367
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.046
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0746 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.9221. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.208
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0227P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                857
_reflns_number_total             1710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00086e2.cif
_cod_data_source_block           mo_20181178-nlg-x-312_0m
_cod_database_code               7244324
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.863
_shelx_estimated_absorpt_t_min   0.583
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N11(H11A,H11B,H11C)
;
_olex2_submission_special_instructions 'No special instructions were received'