(Sulfasalazinato-κ<i>O</i>)bis(triphenylphosphine-κ<i>P</i>)copper(I)
Huang, Ke-Bin; Tan, Yan-Shu; Song, Xiao-Yan; Liu, Yan-Cheng; Chen, Zhen-Feng; Acta Crystallographica Section E 66 (2010) m549–m550; doi:10.1107/S1600536810013899

data_2225761
_publ_section_title
;
 (Sulfasalazinato-\k<i>O</i>)bis(triphenylphosphine-\k<i>P</i>)copper(I)
;
_journal_coeditor_code           BH2279
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m549
_journal_page_last               m550
_journal_paper_doi               10.1107/S1600536810013899
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C18 H13 N4 O5 S) (C18 H15 P)2]'
_chemical_formula_moiety         'C54 H43 Cu N4 O5 P2 S'
_chemical_formula_sum            'C54 H43 Cu N4 O5 P2 S'
_chemical_formula_weight         985.46
_chemical_name_systematic
;
[2-hydroxy-5-(2-{4-[(2-pyridylamino)sulfonyl]phenyl}diazenyl)benzoato-
\k<i>O</i>]bis(triphenylphosphine-\k<i>P</i>)copper(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                81.068(11)
_cell_angle_beta                 61.606(7)
_cell_angle_gamma                75.011(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0126(5)
_cell_length_b                   14.2236(12)
_cell_length_c                   14.2302(4)
_cell_measurement_reflns_used    8593
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2408.4(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24096
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9409
_exptl_absorpt_correction_T_min  0.7906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+1.5872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                6866
_reflns_number_total             8763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2279.cif
_cod_data_source_block           I
_cod_original_cell_volume        2408.4(2)
_cod_database_code               2225761
_cod_database_fobs_code          2225761