Schiff base derived from 2-hydroxy-1-naphthaldehyde and liquid-assisted mechanochemical synthesis of its isostructural Cu(ii) and Co(ii) complexes
Cinčić, Dominik; Kaitner, Branko; CrystEngComm 13 (2011) 4351–; doi:10.1039/c0ce00421a

data_7206077
_publ_section_title
;
 Schiff base derived from 2-hydroxy-1-naphthaldehyde and
 liquid-assisted mechanochemical synthesis of its isostructural Cu(ii)
 and Co(ii) complexes
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4351
_journal_paper_doi               10.1039/c0ce00421a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C46 H32 Cu N2 O2'
_chemical_formula_sum            'C46 H32 Cu N2 O2'
_chemical_formula_weight         708.28
_chemical_name_common
bis[N-(2-biphenyl)-2-oxy-1-naphthaldiminato]copper(II)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 106.930(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3539(10)
_cell_length_b                   9.1936(2)
_cell_length_c                   15.1458(6)
_cell_measurement_reflns_used    4888
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     3377.4(2)
_computing_cell_refinement
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_data_collection
;
CrysAlis CCD 170 (Oxford Diffraction, 2003)
;
_computing_data_reduction
;
CrysAlis RED 170 (Oxford Diffraction, 2003)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur CCD
diffractometer
;
_diffrn_measurement_method       'omega scan'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16611
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.91668
_exptl_absorpt_correction_T_min  0.77851
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'N.W. Alcock (1970). Cryst. Computing, p271'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.5860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                3272
_reflns_number_total             3678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00421a.txt
_cod_data_source_block           Compound_2_Cincic&Kaitner
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7206077