Attachment of a Ru<sup>II</sup> Complex to a Self-Folding Hexaamide Deep Cavitand.
Korom, Saša; Ballester, Pablo; Journal of the American Chemical Society 139 (2017) 12109–12112; doi:10.1021/jacs.7b05458

data_4131438
_publ_section_title
;
 Attachment of a Ru<sup>II</sup> Complex to a Self-Folding Hexaamide Deep
 Cavitand.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12109
_journal_page_last               12112
_journal_paper_doi               10.1021/jacs.7b05458
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C586 H580 Cl18 N66 O100.2 Ru6'
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_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEX DUO Kappa 4-axis goniometer'
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;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_theta_max         24.850
_diffrn_reflns_theta_min         0.716
_diffrn_source                   'Microfocus source E025 IuS'
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_diffrn_source_type              'Bruker APEX DUO'
_exptl_absorpt_coefficient_mu    0.270
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            purple
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_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -1.077
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3444
_refine_ls_wR_factor_ref         0.3671
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35880
_reflns_number_total             58142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05458_si_003.cif
_cod_data_source_block           sk-xrd037_Pbcn_Sqd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C586 H580 Cl18 N66 O100.20 Ru6'
_cod_database_code               4131438
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014/6
_shelx_res_checksum              2744
_shelx_hkl_checksum              85233