Metal‒organic frameworks constructed from flexible ditopic ligands: conformational diversity of an aliphatic ligand
Kim, Tae Kyung; Lee, Kyung Joo; Choi, Min; Park, Noejung; Moon, Dohyun; Moon, Hoi Ri; New Journal of Chemistry 37 (2013) 4130–; doi:10.1039/c3nj00812f

data_7054072
_publ_section_title
;
 Metal--organic frameworks constructed from flexible ditopic ligands:
 conformational diversity of an aliphatic ligand
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4130
_journal_paper_doi               10.1039/c3nj00812f
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C15 H23 Co2 N O9,1(C3 H7 N O),1.5(H2 O)'
_chemical_formula_sum            'C18 H33 Co2 N2 O11.5'
_chemical_formula_weight         579.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.365(4)
_cell_length_b                   28.365(4)
_cell_length_c                   13.361(3)
_cell_measurement_reflns_used    75694
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      0.46
_cell_volume                     10750(3)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000sm
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'WinGX, enCifer1.4'
_computing_structure_refinement  'SHELXL-2013-XL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013-XS (Sheldrick, 2013)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80003
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37241
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        28.687
_diffrn_reflns_theta_max         29.540
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.79
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       rod
_exptl_crystal_F_000             4816.0
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The 244 electrons removed from the unit cell, corresponds with 244/16 = 15.25 electrons per Co~2~ 
formula unit and corresponds with the removal of 1.5 molecules of water from the formula unit, so that the formula unit is
 {[Co~2~(adipate)~2~(DMF)]1DMF1.5(H~2~O)}. 
;
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00177(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0055P)^2^+157.7408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4790
_reflns_number_total             5124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3nj00812f.txt
_cod_data_source_block           CoC4DC
_cod_original_cell_volume        10750(4)
_cod_database_code               7054072