Substituted group directed assembly of energetic lead(II) compounds based on structure-relevant ligands
Yang, Gao-Wen; Zhang, Fei Fei; Wu, Qi; Cao, Meng Jie; Bai, Yu; Li, Qiao-Yun; Wei, Bo; Zou, Jian Hua; RSC Adv.  (2015) –; doi:10.1039/C5RA17301A

data_7222365
_publ_section_title
;
 Substituted group directed assembly of energetic lead(II) compounds based
 on structure-relevant ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA17301A
_journal_year                    2015
_chemical_formula_moiety         'C16 H12 N10 O4 Pb'
_chemical_formula_sum            'C16 H12 N10 O4 Pb'
_chemical_formula_weight         615.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2015-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.3490(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9920(15)
_cell_length_b                   4.9834(6)
_cell_length_c                   15.3611(18)
_cell_measurement_temperature    296(2)
_cell_volume                     938.37(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6275
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    9.041
_exptl_absorpt_correction_T_max  0.2650
_exptl_absorpt_correction_T_min  0.2202
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.001
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+29.0643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                1698
_reflns_number_total             1908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra17301a2.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7222365