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_7038578
_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         'C30 H28 Cu N4 O3 P S, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H32 Cl4 Cu N4 O3 P S'
_chemical_formula_weight         788.99
_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             2015-07-15T14:52:51-00:00
_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                72.391(2)
_cell_angle_beta                 81.7220(10)
_cell_angle_gamma                71.3670(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3556(3)
_cell_length_b                   12.7473(4)
_cell_length_c                   16.0649(5)
_cell_measurement_reflns_used    8194
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.45
_cell_measurement_wavelength     0.71073
_cell_volume                     1728.01(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.976
_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  0.0295
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19589
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.9968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                6355
_reflns_number_total             7810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00593d2.cif
_cod_data_source_block           MAHAK_bdm_b
_cod_depositor_comments
'Adding full bibliography for 7038577--7038580.cif.'
_cod_original_cell_volume        1728.01(9)
_cod_database_code               7038578