Rational synthesis and dimensionality tuning of MOFs from preorganized heterometallic molecular complexes.
Sapianik, Aleksandr A.; Kiskin, Mikhail A.; Kovalenko, Konstantin A.; Samsonenko, Denis G.; Dybtsev, Danil N.; Audebrand, Nathalie; Sun, Yaguang; Fedin, Vladimir P.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3676–3686; doi:10.1039/c8dt05136d

data_7049033
_publ_section_title
;
 Rational synthesis and dimensionality tuning of MOFs from preorganized
 heterometallic molecular complexes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3676
_journal_page_last               3686
_journal_paper_doi               10.1039/c8dt05136d
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_sum            'C21 H30 Li N3 O9 Zn'
_chemical_formula_weight         540.79
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-12-05 deposited with the CCDC.    2019-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2635(3)
_cell_length_b                   13.2635(3)
_cell_length_c                   17.6166(5)
_cell_measurement_reflns_used    4865
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.89
_cell_measurement_theta_min      4.07
_cell_volume                     3099.12(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10902
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.446
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 1143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0637
_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^)+(0.1400P)^2^+0.3100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.622
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.788
_reflns_number_gt                3266
_reflns_number_total             3696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05136d2.cif
_cod_data_source_block           mhy329e5dmf
_cod_depositor_comments
'Adding full bibliography for 7049032--7049036.cif.'
_cod_original_cell_volume        3099.12(17)
_cod_database_code               7049033
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.838
_shelx_res_checksum              35602