Syntheses, structures and photoluminescent properties of a series of Ag(i) coordination architectures based on 2,4-diamino-6-methyl-1,3,5-triazine and dicarboxylates: from a 0D discrete molecule to a 3D infinite network
Sun, Di; Li, Yun-Hua; Hao, Hong-Jun; Liu, Fu-Jing; Zhao, Yang; Huang, Rong-Bin; Zheng, Lan-Sun; CrystEngComm 13 (2011) 6431–; doi:10.1039/c1ce05683b

data_7206708
_publ_section_title
;
 Syntheses, structures and photoluminescent properties of a series of
 Ag(i) coordination architectures based on
 2,4-diamino-6-methyl-1,3,5-triazine and dicarboxylates: from a 0D
 discrete molecule to a 3D infinite network
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              6431
_journal_paper_doi               10.1039/c1ce05683b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C8 H9 Ag N5 O2 '
_chemical_formula_sum            'C8 H9 Ag N5 O2'
_chemical_formula_weight         315.07
_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                 115.375(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.551(7)
_cell_length_b                   8.536(6)
_cell_length_c                   12.311(8)
_cell_measurement_reflns_used    1507
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.488
_cell_measurement_theta_min      6.005
_cell_volume                     1001.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.8096
_exptl_absorpt_correction_T_min  0.7530
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.121
_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     146
_refine_ls_number_reflns         1743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_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          0.0989
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                1321
_reflns_number_total             1743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05683b.txt
_cod_data_source_block           p5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7206708