2,2'-Bipyridyl-Embedded Cycloparaphenylenes as a General Strategy To Investigate Nanohoop-Based Coordination Complexes.
Van Raden, Jeff M.; Louie, Shayan; Zakharov, Lev N.; Jasti, Ramesh; Journal of the American Chemical Society 139 (2017) 2936–2939; doi:10.1021/jacs.7b00359

data_4125600
_publ_section_title
;
 2,2'-Bipyridyl-Embedded Cycloparaphenylenes as a General Strategy To
 Investigate Nanohoop-Based Coordination Complexes.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2936
_journal_page_last               2939
_journal_paper_doi               10.1021/jacs.7b00359
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C76 H70 F12 N6 P2 Ru'
_chemical_formula_weight         1458.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6487(16)
_cell_length_b                   20.6724(19)
_cell_length_c                   18.2635(14)
_cell_measurement_reflns_used    2213
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      44.34
_cell_measurement_theta_min      3.29
_cell_volume                     6663.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0969
_diffrn_reflns_av_unetI/netI     0.1634
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        59.393
_diffrn_reflns_theta_max         59.393
_diffrn_reflns_theta_min         2.137
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    3.071
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
Two solvent pentane molecules, C5H12 (42 electrons), 
are disordered and fill out empty space in the packing. 
They were treated by SQUEEZE. 
;
_refine_diff_density_max         1.649
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.85(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         8935
_refine_ls_number_restraints     833
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.1194
_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^)+(0.1964P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3092
_refine_ls_wR_factor_ref         0.3449
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4940
_reflns_number_total             8935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00359_si_002.cif
_cod_data_source_block           cu_jasr78_0m_a_sqd
_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/ACS/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 4125600.cif.
;
_cod_database_code               4125600
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.970
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              11830
_shelx_hkl_checksum              36266