A binuclear Cu(I) complex as novel catalyst towards direct synthesis of N‒2‒aryl‒substituted‒1,2,3‒triazoles from chalcones
Singh, Divya Pratap; Allam, Bharat Kumar; Singh, Rahul; Singh, Krishna Nand; Singh, Vinod Prasad; RSC Adv.  (2016) –; doi:10.1039/C5RA27907K

data_7224068
_publ_section_title
;
 A binuclear Cu(I) complex as novel catalyst towards direct synthesis of
 N--2--aryl--substituted--1,2,3--triazoles from chalcones
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA27907K
_journal_year                    2016
_chemical_formula_moiety         'C94 H82 Cl0 Cu2 N8 O10 P4'
_chemical_formula_sum            'C94 H82 Cl0 Cu2 N8 O10 P4'
_chemical_formula_weight         1734.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-01-31 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.072(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5570(14)
_cell_length_b                   21.963(2)
_cell_length_c                   16.5060(18)
_cell_measurement_reflns_used    4243
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1559
_cell_measurement_theta_min      3.1341
_cell_volume                     4434.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.853
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23291
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76914
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         12051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0570P)^2^+1.0070P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                6332
_reflns_number_total             12051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra27907k2.cif
_cod_data_source_block           d-14
_cod_original_cell_volume        4434.3(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7224068