Formation and selection of the macrocycle [{(<sup>t</sup>BuN[double bond, length as m-dash])P(μ-N<sup>t</sup>Bu)}<sub>2</sub>(μ-Se)<sub>2</sub>{P(μ-N<sup>t</sup>Bu)}<sub>2</sub>]<sub>3</sub>.
Plajer, Alex J.; Niu, Hao-Che; Rizzuto, Felix J.; Wright, Dominic S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6675–6678; doi:10.1039/c8dt01143e

data_7046110
_publ_section_title
;
 Formation and selection of the macrocycle [{(<sup>t</sup>BuN[double bond,
 length as
 m-dash])P(\m-N<sup>t</sup>Bu)}<sub>2</sub>(\m-Se)<sub>2</sub>{P(\m-N<sup>t</sup>Bu)}<sub>2</sub>]<sub>3</sub>.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6675
_journal_page_last               6678
_journal_paper_doi               10.1039/c8dt01143e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C72 H162 N18 P12 Se6', 4(C7, H8)'
_chemical_formula_sum            'C100 H194 N18 P12 Se6'
_chemical_formula_weight         2494.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-16 deposited with the CCDC.
2018-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                75.917(12)
_cell_angle_beta                 84.957(13)
_cell_angle_gamma                74.512(12)
_cell_formula_units_Z            2
_cell_length_a                   13.853(3)
_cell_length_b                   17.290(3)
_cell_length_c                   28.760(4)
_cell_measurement_reflns_used    9678
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.86
_cell_measurement_theta_min      2.82
_cell_volume                     6437(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            65225
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.166
_diffrn_reflns_theta_max         67.166
_diffrn_reflns_theta_min         2.724
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.784
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1374
_refine_ls_number_reflns         22732
_refine_ls_number_restraints     568
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+6.5704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18347
_reflns_number_total             22732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01143e2.cif
_cod_data_source_block           p-1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046110.cif.
;
_cod_original_cell_volume        6437.3(18)
_cod_database_code               7046110
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.396
_shelx_estimated_absorpt_t_max   0.518
_shelx_res_checksum              12318