Cu(I) Complexes Bearing the New Sterically Demanding and Coordination Flexible Tris(3-phenyl-1-pyrazolyl)methanesulfonate Ligand and the Water-Soluble Phosphine 1,3,5-Triaza-7-phosphaadamantane or Related Ligands
Riccardo Wanke; Piotr Smoleński; M. Fátima C. Guedes da Silva; Luísa M. D. R. S. Martins; Armando J. L. Pombeiro; Inorganic Chemistry 47 (2008) 10158–10168; doi:10.1021/ic801254b

data_4306447
_publ_section_title
;
Cu(I) Complexes Bearing the New Sterically Demanding and Coordination
Flexible Tris(3-phenyl-1-pyrazolyl)methanesulfonate Ligand and the
Water-Soluble Phosphine 1,3,5-Triaza-7-phosphaadamantane or Related Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10158
_journal_page_last               10168
_journal_paper_doi               10.1021/ic801254b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H33 Cu N10 O3 S, C3 H6 O'
_chemical_formula_sum            'C37 H39 Cu N10 O4 S'
_chemical_formula_weight         783.38
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.4692(7)
_cell_length_b                   21.8702(14)
_cell_length_c                   28.7465(16)
_cell_measurement_reflns_used    2384
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      2.46
_cell_volume                     7210.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_sigmaI/netI    0.1208
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35881
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                3666
_reflns_number_total             6595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801254b_si_001_3.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_database_code               4306447