Family of Isoreticular Chiral Metal−Organic Frameworks Based on Coordination and Hydrogen Bonds in [M[Co(ethylenediamine)(oxalato)2]2]
Borel, Cédric; Davies, Kate; Handa, Paul; Hedberg, Gustav; Oliver, Clive L.; Bourne, Susan A.; Håkansson, Mikael; Langer, Vratislav; Öhrström, Lars; Crystal Growth & Design 10 (2010) 1971–; doi:10.1021/cg1000842

data_4501545
_publ_section_title
;
 Family of Isoreticular Chiral Metal&#x2212;Organic Frameworks Based on
 Coordination and Hydrogen Bonds in [M[Co(ethylenediamine)(oxalato)2]2]
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1971
_journal_paper_doi               10.1021/cg1000842
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C12 H16 Cd Co2 N4 O16'
_chemical_formula_weight         702.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           81
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4'
_symmetry_space_group_name_H-M   'P -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-02-17 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   8.918(3)
_cell_length_b                   8.918(3)
_cell_length_c                   7.690(3)
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    293(2)
_cell_volume                     611.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'R-Axis IIc'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0381
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3614
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5035
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             346.0
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.196
_refine_diff_density_min         -2.528
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0692
_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^)+(0.1264P)^2^+2.0611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                1014
_reflns_number_total             1045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1000842_si_001.cif
_cod_data_source_block           2CoCd298K
_cod_original_cell_volume        611.7(4)
_cod_original_sg_symbol_Hall     P-4
_cod_original_sg_symbol_H-M      P-4
_cod_database_code               4501545