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_7215455
_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         '2(C28 H22 Ag4 N6 O12)'
_chemical_formula_sum            'C56 H44 Ag8 N12 O24'
_chemical_formula_weight         2131.99
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2013-05-28
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.522(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.2517(14)
_cell_length_b                   7.7768(15)
_cell_length_c                   25.608(4)
_cell_measurement_temperature    173
_cell_volume                     1444.1(5)
_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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13821
_diffrn_reflns_theta_full        27.4838
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.754
_exptl_crystal_density_diffrn    2.4513
_exptl_crystal_F_000             1025.2430
_refine_diff_density_max         1.1270
_refine_diff_density_min         -1.5052
_refine_diff_density_rms         0.2915
_refine_ls_d_res_high            0.7700
_refine_ls_d_res_low             6.6468
_refine_ls_goodness_of_fit_ref   1.0190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0190
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.0059
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+9.3107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                2609
_reflns_number_total             3299
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4ce00072b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7215452--7215458.cif.'
_cod_database_code               7215455
_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:
 C11(H11), C1(H1), C12(H12), C10(H10), C4(H4)
2.b Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C6(H6a,H6b,H6c)
;