An unusual 3D metal‒organic framework, {[Ag4(μ4-pzdc)2(μ-en)2]·H2O}n: C‒H⋯Ag, N‒H⋯Ag and (O‒H)⋯Ag interactions and an unprecedented coordination mode for pyrazine-2,3-dicarboxylate
Yeşilel, Okan Zafer; Günay, Güneş; Darcan, Cihan; Soylu, Mustafa Serkan; Keskin, Seda; Ng, Seik Weng; CrystEngComm 14 (2012) 2817–; doi:10.1039/c2ce06603c

data_7207643
_publ_section_title
;
 An unusual 3D metal--organic framework,
 {[Ag4(\m4-pzdc)2(\m-en)2]&#x00B7;H2O}n: C--H&#x22EF;Ag, N--H&#x22EF;Ag
 and (O--H)&#x22EF;Ag interactions and an unprecedented coordination mode
 for pyrazine-2,3-dicarboxylate
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2817
_journal_paper_doi               10.1039/c2ce06603c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'Ag4 (C6 H2 N2 O4)2 (C2 H8 N2), H2O'
_chemical_formula_sum            'C14 H14 Ag4 N6 O9'
_chemical_formula_weight         841.79
_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                92.045(4)
_cell_angle_beta                 97.070(3)
_cell_angle_gamma                95.305(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0419(3)
_cell_length_b                   8.3021(4)
_cell_length_c                   14.7143(7)
_cell_measurement_reflns_used    7238
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2815
_cell_measurement_theta_min      2.4617
_cell_volume                     969.65(8)
_computing_cell_refinement       'CrysAlis PRO'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10299
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.047
_exptl_absorpt_correction_T_max  0.5820
_exptl_absorpt_correction_T_min  0.4311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO (Agilent, 2010)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.6364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                3908
_reflns_number_total             4315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2ce06603c.txt
_cod_data_source_block           ag
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_cell_volume        969.65(7)
_cod_database_code               7207643