Pyrazine-2,3-Carboxylate Based Ag+Homometallic and Ln3±-Ag+Heterometallic Coordination Frameworks: Synthesis, Structures, and Magnetic Properties
Zhang, Fengming; Zou, Xiaoyan; Yan, Pengfei; Sun, Jingwen; Hou, Guangfeng; Li, Guangming; Crystal Growth & Design 15 (2015) 1249–; doi:10.1021/cg501644z

data_4512602
_publ_section_title
;
 Pyrazine-2,3-Carboxylate Based Ag+Homometallic and
 Ln3+--Ag+Heterometallic Coordination Frameworks: Synthesis, Structures,
 and Magnetic Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1249
_journal_paper_doi               10.1021/cg501644z
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 Ag Er N4 O10, 2(H2 O)'
_chemical_formula_sum            'C12 H12 Ag Er N4 O12'
_chemical_formula_weight         679.39
_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                99.418(8)
_cell_angle_beta                 101.793(7)
_cell_angle_gamma                105.825(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6298(4)
_cell_length_b                   10.0444(10)
_cell_length_c                   14.8892(15)
_cell_measurement_reflns_used    1802
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1345
_cell_measurement_theta_min      3.1651
_cell_volume                     908.11(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6224
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    5.742
_exptl_absorpt_correction_T_max  0.4436
_exptl_absorpt_correction_T_min  0.3915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         11.445
_refine_diff_density_min         -2.767
_refine_diff_density_rms         0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0893
_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^)+(0.1656P)^2^+10.3099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                2724
_reflns_number_total             3182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501644z_si_002.cif
_cod_data_source_block           Er-Ag
_cod_depositor_comments
'Adding full bibliography for 4512597--4512602.cif.'
_cod_original_cell_volume        908.11(14)
_cod_database_code               4512602