Sorting of Molecular Building Blocks from Solution to Surface.
Keisar, Hodaya; de Ruiter, Graham; Velders, Aldrik H.; Milko, Petr; Gulino, Antonino; Evmenenko, Guennadi; Shimon, Linda J. W.; Diskin-Posner, Yael; Lahav, Michal; van der Boom, Milko E.; Journal of the American Chemical Society 140 (2018) 8162–8171; doi:10.1021/jacs.8b02968

data_4132328
_publ_section_title
;
 Sorting of Molecular Building Blocks from Solution to Surface.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8162
_journal_page_last               8171
_journal_paper_doi               10.1021/jacs.8b02968
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C54 H45 F12 N9 Os P2'
_chemical_formula_sum            'C54 H45 F12 N9 Os P2'
_chemical_formula_weight         1300.13
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                73.534(2)
_cell_angle_beta                 76.390(2)
_cell_angle_gamma                80.261(2)
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_cell_length_a                   15.2657(3)
_cell_length_b                   21.4783(4)
_cell_length_c                   21.9227(5)
_cell_measurement_reflns_used    13944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.2630
_cell_measurement_theta_min      4.4790
_cell_volume                     6659.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.4c (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.653
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.653
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69479
_diffrn_reflns_point_group_measured_fraction_full 0.653
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         53.421
_diffrn_reflns_theta_min         4.017
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.4c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       chip
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
;
_refine_diff_density_max         1.716
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         15733
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10602
_reflns_number_total             15733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02968_si_002.cif
_cod_data_source_block           complex_5-mer
_cod_database_code               4132328
_shelx_estimated_absorpt_t_min   0.603
_shelx_estimated_absorpt_t_max   0.834
_shelxl_version_number           2013-4
_shelx_res_checksum              542
_shelx_hkl_checksum              57969
_shelx_fab_checksum              79556