Synthesis, structure, and catalytic activities of new Cu(i) thiocarboxylate complexes
Joshi, Deepak Kumar; Mishra, Kunj Bihari; Tiwari, Vinod Kumar; Bhattacharya, Subrato; RSC Adv. 4 (2014) 39790–; doi:10.1039/C4RA05290K

data_7235705
_publ_section_title
;
 Synthesis, structure, and catalytic activities of new Cu(i)
 thiocarboxylate complexes
;
_journal_issue                   75
_journal_name_full               'RSC Adv.'
_journal_page_first              39790
_journal_paper_doi               10.1039/C4RA05290K
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C41 H33 Cu Fe O P2 S'
_chemical_formula_weight         755.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 98.857(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.211(5)
_cell_length_b                   8.560(5)
_cell_length_c                   36.116(5)
_cell_measurement_reflns_used    2675
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0857
_cell_measurement_theta_min      2.8891
_cell_volume                     3425(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.1254
_diffrn_reflns_av_sigmaI/netI    0.8582
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            64696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.0857
_diffrn_reflns_theta_min         2.8891
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.730
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                6700
_reflns_number_total             9197
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ra05290k3.cif
_cod_data_source_block           cudppftba
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C41 H33 Cu1 Fe1 O1 P2 S1'
_cod_database_code               7235705