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_1556673
_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            'C36 H23 Cu2 F14 N8 O8 P S4'
_chemical_formula_weight         1247.91
_chemical_name_common            '[(DPFN)Cu2(MeCP)](NTf2)2'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_beta                 99.8080(10)
_cell_angle_gamma                90
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_cell_length_b                   9.94890(10)
_cell_length_c                   22.7748(2)
_cell_measurement_reflns_used    15716
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.1730
_cell_measurement_theta_min      3.7590
_cell_volume                     4400.83(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 4.1818
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\b'
_diffrn_radiation_wavelength     1.39222
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29513
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        72.450
_diffrn_reflns_theta_max         74.203
_diffrn_reflns_theta_min         3.557
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_description       needle
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.618
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.618
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1316P)^2^+4.5577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10579
_reflns_number_total             11820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05835d3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 1556673--1556677.cif.

 Adding full bibliography for 1556673--1556677.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556673
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.594
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              67425