Chiral and SHG-Active Metal-Organic Frameworks Formed in Solution and on Surfaces: Uniformity, Morphology Control, Oriented Growth, and Post-assembly Functionalization.
Wen, Qiang; Tenenholtz, Shira; Shimon, Linda J. W.; Bar-Elli, Omri; Beck, Lior; Houben, Lothar; Cohen, Sidney R.; Feldman, Yishay; Oron, Dan; Lahav, Michal; van der Boom, Milko E.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c05384

data_4135145
_publ_section_title
;
 Chiral and SHG-Active Metal-Organic Frameworks Formed in Solution and on
 Surfaces: Uniformity, Morphology Control, Oriented Growth, and
 Post-assembly Functionalization.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c05384
_journal_year                    2020
_chemical_formula_moiety         'C62 H52 N4 Ni O2'
_chemical_formula_sum            'C62 H52 N4 Ni O2'
_chemical_formula_weight         943.78
_space_group_crystal_system      hexagonal
_space_group_IT_number           177
_space_group_name_Hall           'P 6 2'
_space_group_name_H-M_alt        'P 6 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   25.930(3)
_cell_length_b                   25.930(3)
_cell_length_c                   17.800(4)
_cell_measurement_reflns_used    45582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.157
_cell_measurement_theta_min      1.5
_cell_volume                     10365(3)
_computing_cell_refinement       EDNA
_computing_data_collection       MXCube
_computing_data_reduction        EDNA
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.815
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'single axis goniostat'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.815
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45582
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         23.157
_diffrn_reflns_theta_min         0.893
_diffrn_source                   'ESRF ID29'
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   EDNA
_exptl_crystal_colour            'pale green-colourless'
_exptl_crystal_density_diffrn    0.907
_exptl_crystal_description       prism
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_platon_squeeze_details
;
;
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1226 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.059(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2467
_refine_ls_wR_factor_ref         0.2644
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_full    0.799
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                3543
_reflns_number_total             5081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c05384_si_006.cif
_cod_data_source_block           v240ma-sr
_cod_database_code               4135145
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.999
_shelxl_version_number           2013-4
_shelx_res_checksum              22173
_shelx_hkl_checksum              50306