Neutral copper(i) complexes featuring phosphinesulfonate chelates.
Vazart, F.; Savel, P.; Latouche, C.; Barone, V.; Camerel, F.; Roisnel, T.; Fillaut, J.-L.; Akdas-Kilig, H; Achard, M.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6566–6573; doi:10.1039/c6dt00593d

data_7038577
_publ_section_title
;
 Neutral copper(i) complexes featuring phosphinesulfonate chelates.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6566
_journal_page_last               6573
_journal_paper_doi               10.1039/c6dt00593d
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H42 Cu2 N4 O6 P2 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H46 Cl4 Cu2 N4 O6 P2 S2'
_chemical_formula_weight         1193.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2015-07-15T13:43:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-08-07 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                84.484(5)
_cell_angle_beta                 86.573(5)
_cell_angle_gamma                79.910(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7936(11)
_cell_length_b                   15.2603(18)
_cell_length_c                   17.4290(18)
_cell_measurement_reflns_used    9016
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.31
_cell_measurement_wavelength     0.71073
_cell_volume                     2550.2(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29666
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.471
_refine_diff_density_min         -3.623
_refine_diff_density_rms         0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         29666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+80.7667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3091
_refine_ls_wR_factor_ref         0.3167
_reflns_number_gt                23820
_reflns_number_total             29666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00593d2.cif
_cod_data_source_block           MAHAKBDM
_cod_depositor_comments
'Adding full bibliography for 7038577--7038580.cif.'
_cod_database_code               7038577