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_4504743
_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            'C22 H20 Cl2 N8 O10 Zn'
_chemical_formula_weight         692.73
_chemical_name_common            5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.9462(15)
_cell_length_b                   16.9462(15)
_cell_length_c                   18.477(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5306.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32769
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.381
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+27.8101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                3200
_reflns_number_total             3304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0505057si20050928_052814.cif
_cod_data_source_block           c:\frames\075\work\075s
_cod_original_cell_volume        5306.0(12)
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               4504743