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_7206706
_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         'C13 H20 Ag2 N10 O4 '
_chemical_formula_sum            'C13 H20 Ag2 N10 O4'
_chemical_formula_weight         596.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.542(7)
_cell_angle_beta                 74.618(7)
_cell_angle_gamma                75.193(9)
_cell_formula_units_Z            2
_cell_length_a                   7.127(3)
_cell_length_b                   11.788(5)
_cell_length_c                   12.716(5)
_cell_measurement_reflns_used    1815
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.446
_cell_measurement_theta_min      5.997
_cell_volume                     902.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4568
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.7321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0467P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                2551
_reflns_number_total             3121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05683b.txt
_cod_data_source_block           p3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7206706