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_4132327
_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 N9 Os,2(F6 P),3(C7 H8),0.5(C6 H6)'
_chemical_formula_sum            'C78 H72 F12 N9 Os P2'
_chemical_formula_weight         1615.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 104.537(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9604(3)
_cell_length_b                   23.8784(5)
_cell_length_c                   24.1527(6)
_cell_measurement_reflns_used    40417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6550
_cell_measurement_theta_min      2.0300
_cell_volume                     8351.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'Rigaku Crystal Clear'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLabPro'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            129227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.706
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       needle
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         15252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+9.9551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11513
_reflns_number_total             15252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02968_si_002.cif
_cod_data_source_block           complex_5-fac
_cod_original_cell_volume        8351.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132327
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.968
_shelx_res_checksum              47434
_shelx_hkl_checksum              91372