Synthesis, characterization, crystal structures and thermal and photoluminescence studies of dimethylpyrazine-carboxylate mixed ligand silver(i) coordination polymers with various multinuclear silver units
Wang, Zhan-Hui; Wang, Dan-Feng; Zhang, Ting; Huang, Rong-Bin; Zheng, Lan-Sun; CrystEngComm 16 (2014) 5028–; doi:10.1039/c4ce00072b

data_7215452
_publ_section_title
;
 Synthesis, characterization, crystal structures and thermal and
 photoluminescence studies of dimethylpyrazine-carboxylate mixed ligand
 silver(i) coordination polymers with various multinuclear silver units
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5028
_journal_paper_doi               10.1039/c4ce00072b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C11 H9 Ag2 N2 O4'
_chemical_formula_sum            'C11 H9 Ag2 N2 O4'
_chemical_formula_weight         448.94
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2013-08-19
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                64.50
_cell_angle_beta                 81.417(4)
_cell_angle_gamma                80.98
_cell_formula_units_Z            2
_cell_length_a                   6.483(2)
_cell_length_b                   9.222(4)
_cell_length_c                   10.555(3)
_cell_measurement_temperature    173
_cell_volume                     560.2(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_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            4516
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.20
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.507
_exptl_crystal_density_diffrn    2.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0237P)^2^+1.0802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                1848
_reflns_number_total             2034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00072b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7215452--7215458.cif.'
_cod_original_cell_volume        560.1(3)
_cod_database_code               7215452
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1B(H1BA), C4(H4), C9(H9)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;