Construction of a crystalline Ag(i) coordination polymer based on a new ligand generated from unusual in situ aza-Michael addition reaction
Zhao, Ya-Qin; Fang, Ming-Xiang; Xu, Zheng-Hu; Wang, Xing-Po; Wang, Su-Na; Han, Lu-Lu; Li, Xiao-Yu; Sun, Di; CrystEngComm 16 (2014) 3015–; doi:10.1039/c4ce00087k

data_7214169
_publ_section_title
;
 Construction of a crystalline Ag(i) coordination polymer based on a new
 ligand generated from unusual in situ aza-Michael addition reaction
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              3015
_journal_paper_doi               10.1039/c4ce00087k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C6 H6 Ag N3 O4'
_chemical_formula_weight         292.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.380(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.047(2)
_cell_length_b                   8.016(2)
_cell_length_c                   12.733(4)
_cell_measurement_temperature    298(2)
_cell_volume                     817.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.456
_exptl_absorpt_correction_T_max  0.7912
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0201P)^2^+1.6438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                1316
_reflns_number_total             1428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00087k.txt
_cod_data_source_block           p
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7214169