Anion Coordination in Metal−Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups
Custelcean, Radu; Moyer, Bruce A.; Bryantsev, Vyacheslav S.; Hay, Benjamin P.; Crystal Growth & Design 6 (2006) 555–; doi:10.1021/cg0505057

data_4504746
_publ_section_title
;
 Anion Coordination in Metal&#x2212;Organic Frameworks Functionalized with
 Urea Hydrogen-Bonding Groups
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              555
_journal_paper_doi               10.1021/cg0505057
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C31 H23 Ag N8 O5 S'
_chemical_formula_weight         727.50
_chemical_name_common            8
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 133.038(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6418(17)
_cell_length_b                   16.8069(15)
_cell_length_c                   13.1229(12)
_cell_measurement_temperature    173(2)
_cell_volume                     3005.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17034
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8506
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.2655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                7221
_reflns_number_total             7347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0505057si20050928_052814.cif
_cod_data_source_block           c:\frames\090\work\cc
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4504746