Synthesis, Characterization, and Crystal Structure of the Water Soluble Copper(I) Complex with Trisulfonated Triphenylphosphine
Francesco Tisato; Fiorenzo Refosco; Giuliano Bandoli; Giuseppe Pilloni; Benedetto Corain; Inorganic Chemistry 40 (2001) 1394–1396; doi:10.1021/ic0004378

data_4319338
_publ_section_title
;
 Synthesis, Characterization, and Crystal Structure of the Water Soluble
 Copper(I) Complex with Trisulfonated Triphenylphosphine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1394
_journal_page_last               1396
_journal_paper_doi               10.1021/ic0004378
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C37 H37 Cu Na5 O23.5 P2 S6'
_chemical_formula_weight         1290.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   no
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.480(3)
_cell_length_b                   28.321(6)
_cell_length_c                   12.969(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.1
_cell_measurement_theta_min      7.9
_cell_volume                     5678(2)
_computing_cell_refinement       'P3/P4-PC V.4.27 (1991)'
_computing_data_collection       'P3/P4-PC V.4.27 (1991)'
_computing_data_reduction        'P3/P4-PC V.4.27 (1991)'
_computing_molecular_graphics    'SHELXTL/PC V.5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL/PC V.5.03 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC V.5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5277
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       parallelepipeds
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0014(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.107
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.186
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_obs          0.1060
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2705P)^2^+95.3319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3895
_refine_ls_wR_factor_obs         0.3067
_reflns_number_observed          3840
_reflns_number_total             5100
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0004378.cif
_cod_data_source_block           F.Tisato
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'no' was replaced with
'none' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2705P)^2^+95.3319P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2705P)^2^+95.3319P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5677.7(21)
_cod_original_formula_sum        'C37 H37 Cu Na5 O23.50 P2 S6'
_cod_database_code               4319338