Synthesis, Structure and Application of Chiral Copper(II) Coordination Polymers for Asymmetric Acylation
Suribabu Jammi; Laxmidhar Rout; Prasenjit Saha; Vijay K. Akkilagunta; Sridhar Sanyasi; Tharmalingam Punniyamurthy; Inorganic Chemistry 47 (2008) 5093–5098; doi:10.1021/ic800228c

data_4305041
_publ_section_title
;
Synthesis, Structure and Application of Chiral Copper(II) Coordination
Polymers for Asymmetric Acylation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5093
_journal_page_last               5098
_journal_paper_doi               10.1021/ic800228c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C17 H22 Br Cu N O3'
_chemical_formula_weight         431.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.928(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6599(8)
_cell_length_b                   7.2927(6)
_cell_length_c                   12.0335(9)
_cell_measurement_temperature    296(2)
_cell_volume                     935.29(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13981
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.316
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             438
_refine_diff_density_max         4.663
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.401
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.603
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.603
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1330
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3769
_refine_ls_wR_factor_ref         0.3824
_reflns_number_gt                3317
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800228c-file001_3.cif
_cod_data_source_block           lp-01-br
_cod_original_cell_volume        935.29(12)
_cod_database_code               4305041