Syntheses, Structures, and Properties of Silver‒Organic Frameworks Constructed with 1,1′-Biphenyl-2,2′,6,6′-tetracarboxylic Acid
Li, Bo; Zang, Shuang-Quan; Ji, Can; Hou, Hong-Wei; Mak, Thomas C. W.; Crystal Growth & Design 12 (2012) 1443–; doi:10.1021/cg2015447

data_4505553
_publ_section_title
;
 Syntheses, Structures, and Properties of Silver--Organic Frameworks
 Constructed with
 1,1&#x2032;-Biphenyl-2,2&#x2032;,6,6&#x2032;-tetracarboxylic Acid
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1443
_journal_paper_doi               10.1021/cg2015447
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         ' C12 H10 Ag N2, 0.5(C16 H8 O8), 2(H2 O)'
_chemical_formula_sum            'C20 H18 Ag N2 O6'
_chemical_formula_weight         490.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.927(5)
_cell_length_b                   14.592(3)
_cell_length_c                   13.588(3)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.6983
_cell_volume                     4014.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8508
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0835
_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^)+(0.0982P)^2^+12.1175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                2558
_reflns_number_total             3528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2015447_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' Monoclinic' changed to 'monoclinic'
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      ' C 2/c '
_cod_database_code               4505553