Chiral cyclopropylamines in the synthesis of new ligands; first asymmetric Alkyl-BIAN compounds.
Hagar, Mohamed; Ragaini, Fabio; Monticelli, Elena; Caselli, Alessandro; Macchi, Piero; Casati, Nicola; Chemical communications (Cambridge, England) 46 (2010) 6153–6155; doi:10.1039/c0cc00977f

data_7113038
_publ_section_title
;
 Chiral cyclopropylamines in the synthesis of new ligands; first
 asymmetric Alkyl-BIAN compounds.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6153
_journal_page_last               6155
_journal_paper_doi               10.1039/c0cc00977f
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration syn
_chemical_formula_sum            'C34 H40 Cl2 N2 Zn'
_chemical_formula_weight         612.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2009-07-24T18:54:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   11.573(4)
_cell_length_b                   11.573
_cell_length_c                   19.653(7)
_cell_measurement_reflns_used    410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      2.3
_cell_volume                     2279.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1616
_diffrn_reflns_av_unetI/netI     0.101
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            11007
_diffrn_reflns_theta_full        20.76
_diffrn_reflns_theta_max         20.76
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.01
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1577
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                1018
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00977f.txt
_cod_data_source_block           1R,2R,2'S-4
_cod_original_cell_volume        2279.6(12)
_cod_database_code               7113038