A family of ligand and anion dependent structurally diverse Cu(II) Schiff-base complexes and their catalytic efficacy in O-arylation reaction in ethanolic medium
Maity, Tanmoy; Saha, Debraj; Bhunia, Susmita; Brandao, Paula; Das, Soma; Koner, Subratanath; RSC Adv.  (2015) –; doi:10.1039/C5RA14758A

data_7222147
_publ_section_title
;
 A family of ligand and anion dependent structurally diverse Cu(II)
 Schiff-base complexes and their catalytic efficacy in O-arylation
 reaction in ethanolic medium
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA14758A
_journal_year                    2015
_chemical_formula_sum            'C31 H47 Cu2 N10 O16.5'
_chemical_formula_weight         950.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc12xyhf
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-16 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2074(4)
_cell_length_b                   12.6983(3)
_cell_length_c                   20.2333(5)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2
_cell_volume                     3905.51(17)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30906
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.203
_diffrn_reflns_theta_min         2.014
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+7.9546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3525
_reflns_number_total             4348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra14758a2.cif
_cod_data_source_block           f
_cod_original_formula_sum        'C31 H47 Cu2 N10 O16.50'
_cod_database_code               7222147
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.891
_shelxl_version_number           2013-4
_shelx_res_checksum              57445
_shelx_hkl_checksum              88909