Rational Synthesis and Investigation of Porous Metal-Organic Framework Materials from a Preorganized Heterometallic Carboxylate Building Block.
Sapianik, Aleksandr A.; Zorina-Tikhonova, Ekaterina N; Kiskin, Mikhail A.; Samsonenko, Denis G.; Kovalenko, Konstantin A.; Sidorov, Alexey A.; Eremenko, Igor L.; Dybtsev, Danil N.; Blake, Alexander J.; Argent, Stephen P.; Schröder, Martin; Fedin, Vladimir P.; Inorganic chemistry 56 (2017) 1599–1608; doi:10.1021/acs.inorgchem.6b02713

data_4345011
_publ_section_title
;
 Rational Synthesis and Investigation of Porous Metal-Organic Framework
 Materials from a Preorganized Heterometallic Carboxylate Building Block.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1599
_journal_page_last               1608
_journal_paper_doi               10.1021/acs.inorgchem.6b02713
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C40 H64 Li2 N2 O12 Zn2'
_chemical_formula_sum            'C40 H64 Li2 N2 O12 Zn2'
_chemical_formula_weight         909.55
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 97.357(3)
_cell_angle_gamma                90.416(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1017(19)
_cell_length_b                   11.773(3)
_cell_length_c                   12.241(3)
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.72
_cell_volume                     1157.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0411
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11682
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.9176
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.601
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                4255
_reflns_number_total             5662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02713_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4345011--4345015.cif.
;
_cod_original_cell_volume        1157.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345011