Isomerism and dynamic behavior of bridging phosphaalkynes bound to a dicopper complex.
Nicolay, Amélie; Ziegler, Micah S.; Small, David W.; Grünbauer, Rebecca; Scheer, Manfred; Tilley, T. Don; Chemical science 11 (2020) 1607–1616; doi:10.1039/c9sc05835d

data_1556676
_publ_section_title
;
 Isomerism and dynamic behavior of bridging phosphaalkynes bound to a
 dicopper complex.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              1607
_journal_page_last               1616
_journal_paper_doi               10.1039/c9sc05835d
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C45 H35 Cu2 F14 N9 O8 S4'
_chemical_formula_weight         1351.14
_chemical_name_common            '[(DPFN)Cu2AdCN](NTf2)2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-17 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.17
_cell_volume                     5177.4(3)
_computing_cell_refinement       'SAINT V8.36A Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.36A Bruker-AXS, Madison WI'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
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_computing_structure_solution    'SHELXT 2014/4 Bruker-AXS, Madison WI'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            97505
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        34.100
_diffrn_reflns_theta_max         34.118
_diffrn_reflns_theta_min         2.043
_diffrn_source
;
Advanced Light Source, station 12.2.1
;
_exptl_absorpt_coefficient_mu    1.170
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_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.080
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_refine_diff_density_min         -1.340
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_refine_ls_abs_structure_details
;
 Flack x determined using 7687 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         19659
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_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0837P)^2^+2.5142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                18340
_reflns_number_total             19659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05835d3.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__publ_section_acknowledgements' was replaced with
'_publ_section_acknowledgements'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 1556673--1556677.cif.

 Adding full bibliography for 1556673--1556677.cif.
;
_cod_database_code               1556676
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              23272