Chalcogen-Chalcogen Bonding Catalysis Enables Assembly of Discrete Molecules.
Wang, Wei; Zhu, Haofu; Liu, Shuya; Zhao, Zhiguo; Zhang, Liang; Hao, Jingcheng; Wang, Yao; Journal of the American Chemical Society 141 (2019) 9175–9179; doi:10.1021/jacs.9b03806

data_4128712
_publ_section_title
;
 Chalcogen-Chalcogen Bonding Catalysis Enables Assembly of Discrete
 Molecules.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9175
_journal_page_last               9179
_journal_paper_doi               10.1021/jacs.9b03806
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C38 H34 P2 Se2, 2(Cl4 Ga)'
_chemical_formula_sum            'C38 H34 Cl8 Ga2 P2 Se2'
_chemical_formula_weight         1133.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.473(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.113(10)
_cell_length_b                   17.305(16)
_cell_length_c                   15.793(15)
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.600
_cell_measurement_theta_min      2.329
_cell_volume                     2759(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15996
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         1.747
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0946 before and 0.0485 after correction. The Ratio of minimum to maximum transmission is 0.6505. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+6.9482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2477
_reflns_number_total             4855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b03806_si_003.cif
_cod_data_source_block           180327a_0m_sq_s
_cod_original_cell_volume        2759(4)
_cod_database_code               4128712
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1), C5(H5), C4(H4), C9(H9), C13(H13), C12(H12), C11(H11),
 C10(H10), C19(H19), C15(H15), C16(H16), C17(H17), C18(H18)
2.c Fitted hexagon refined as free rotating group:
 C3(C2,C1,C6,C5,C4), C9(C8,C13,C12,C11,C10), C19(C14,C15,C16,C17,C18)
;
_shelx_res_checksum              12016
_shelx_hkl_checksum              96363
_shelx_fab_checksum              22128
_olex2_submission_special_instructions 'No special instructions were received'