Synthesis and structural study of an unsymmetrical aliphatic benzamidinato ligand and its use in the formation of selected Cu(i), Mg(ii) and Zr(iv) complexes
Fan, Mei; Yang, Qiaokun; Tong, Hongbo; Yuan, Shifang; Jia, Bin; Guo, Donglong; Zhou, Meisu; Liu, Diansheng; RSC Advances 2 (2012) 6599–; doi:10.1039/c2ra20709e

data_7238677
_publ_section_title
;
 Synthesis and structural study of an unsymmetrical aliphatic
 benzamidinato ligand and its use in the formation of selected Cu(i),
 Mg(ii) and Zr(iv) complexes
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              6599
_journal_paper_doi               10.1039/c2ra20709e
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C44 H74 Li2 N4 O3 Si2'
_chemical_formula_weight         777.13
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   32.031(19)
_cell_length_b                   9.999(6)
_cell_length_c                   15.155(9)
_cell_measurement_reflns_used    3349
_cell_measurement_temperature    238(2)
_cell_measurement_theta_max      28.413
_cell_measurement_theta_min      2.444
_cell_volume                     4854(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      238(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'ccd area scan'
_diffrn_measurement_method       \w
_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  0.1433
_diffrn_reflns_av_sigmaI/netI    0.1695
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24229
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1664
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1053P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1906
_refine_ls_wR_factor_ref         0.2462
_reflns_number_gt                3780
_reflns_number_total             7313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra20709e.txt
_cod_data_source_block           s588b_33
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7238677