Highly Connected Three-Dimensional Metal−Organic Frameworks Based on Polynuclear Secondary Building Units
Su, Zhi; Chen, Shui-Sheng; Fan, Jian; Chen, Man-Sheng; Zhao, Yue; Sun, Wei-Yin; Crystal Growth & Design 10 (2010) 3675–; doi:10.1021/cg100535q

data_4501840
_publ_section_title
;
 Highly Connected Three-Dimensional Metal&#x2212;Organic Frameworks Based
 on Polynuclear Secondary Building Units
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3675
_journal_paper_doi               10.1021/cg100535q
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C18 H13 Cd N4 O4, (H2O)'
_chemical_formula_sum            'C18 H15 Cd N4 O5'
_chemical_formula_weight         479.74
_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                60.6750(10)
_cell_angle_beta                 65.591(2)
_cell_angle_gamma                77.719(2)
_cell_formula_units_Z            2
_cell_length_a                   9.841(2)
_cell_length_b                   10.5070(12)
_cell_length_c                   10.7063(17)
_cell_measurement_reflns_used    4152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.144
_cell_measurement_theta_min      2.224
_cell_volume                     878.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4518
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_correction_T_min  0.8613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                2968
_reflns_number_total             3136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100535q_si_002.cif
_cod_data_source_block           1
_cod_database_code               4501840