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_4501548
_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 H17 Co2 N4 O19.26 Sr'
_chemical_formula_weight         730.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 92.883(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0325(14)
_cell_length_b                   15.476(2)
_cell_length_c                   9.1107(15)
_cell_measurement_temperature    153(2)
_cell_volume                     1271.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.778
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4492
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.296
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+0.8529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                3800
_reflns_number_total             4492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1000842_si_001.cif
_cod_data_source_block           4LTCoSr253
_cod_original_cell_volume        1272.0(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4501548