Diverse structures of metal-organic frameworks via a side chain adjustment: interpenetration and gas adsorption.
Shen, Kang; Qin, Ling; Zheng, He-Gen; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16205–16210; doi:10.1039/c6dt03086f

data_7040400
_publ_section_title
;
 Diverse structures of metal-organic frameworks via a side chain
 adjustment: interpenetration and gas adsorption.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16205
_journal_page_last               16210
_journal_paper_doi               10.1039/c6dt03086f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H25 Co N2 O8 S'
_chemical_formula_sum            'C28 H25 Co N2 O8 S'
_chemical_formula_weight         608.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                76.880(2)
_cell_angle_beta                 85.184(2)
_cell_angle_gamma                89.477(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8308(13)
_cell_length_b                   13.1731(17)
_cell_length_c                   13.3024(17)
_cell_measurement_reflns_used    5004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.118
_cell_measurement_theta_min      2.499
_cell_volume                     1671.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5799
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+0.8685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                4866
_reflns_number_total             5799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03086f2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

 Adding full bibliography for 7040398--7040400.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7040400