Flexible metal-organic supramolecular isomers for gas separation.
Kishan, Motkuri Radha; Tian, Jian; Thallapally, Praveen K; Fernandez, Carlos A; Dalgarno, Scott J; Warren, John E; McGrail, B Peter; Atwood, Jerry L; Chemical communications (Cambridge, England) 46 (2010) 538–540; doi:10.1039/b913910a

data_7105170
_publ_section_title
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 Flexible metal-organic supramolecular isomers for gas separation.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              538
_journal_page_last               540
_journal_paper_doi               10.1039/b913910a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C45 H52 N4 O17 Zn2'
_chemical_formula_weight         1051.65
_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                96.641(3)
_cell_angle_beta                 91.231(2)
_cell_angle_gamma                104.221(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9314(14)
_cell_length_b                   12.382(2)
_cell_length_c                   27.738(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2289.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Apex II CCD camera on D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15438
_diffrn_reflns_theta_full        22.15
_diffrn_reflns_theta_max         22.15
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.9253
_exptl_absorpt_correction_T_min  0.8956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1(Bruker-Nonius-2004)
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         6694
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+66.2228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2619
_refine_ls_wR_factor_ref         0.2671
_reflns_number_gt                5770
_reflns_number_total             6694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913910a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105170