Tris[(<i>R</i>)-lactamide-κ^2^<i>O</i>,<i>O</i>']zinc(II) tetrabromozincate
Bekaert, Alain; Lemoine, Pascale; Brion, Jean Daniel; Viossat, Bernard; Acta Crystallographica Section C 61 (2005) m76–m77; doi:10.1107/S0108270104032512

data_2014653
_publ_section_title
;
 Tris[(<i>R</i>)-lactamide-\k^2^<i>O</i>,<i>O</i>']zinc(II)
 tetrabromozincate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m76
_journal_page_last               m77
_journal_paper_doi               10.1107/S0108270104032512
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C3 H7 N O2)3] [Zn Br4]'
_chemical_formula_moiety         'C9 H21 N3 O6 Zn, Br4 Zn'
_chemical_formula_sum            'C9 H21 Br4 N3 O6 Zn2'
_chemical_formula_weight         717.67
_chemical_name_common
;
Tris[(R)-lactamide-\k^2^O,O']zinc(II) tetrabromozincate
;
_chemical_name_systematic
;
Tris[(R)-2-hydroxypropanamide-\k^2^O,O']zinc(II) tetrabromozincate
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.337(5)
_cell_length_b                   11.337(5)
_cell_length_c                   9.910(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.60
_cell_measurement_theta_min      7.48
_cell_volume                     1103.1(9)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w - 2\q'
_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  0.1304
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6629
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.445
_exptl_absorpt_correction_T_max  0.2841
_exptl_absorpt_correction_T_min  0.1307
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'multi-scan (SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_meas      2.14(2)
_exptl_crystal_density_method    'flotation (CCl~4~ / C~2~H~4~Br~2~)'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.698
_refine_ls_abs_structure_details 'Flack (1983), No. of Friedel pairs?'
_refine_ls_abs_structure_Flack   0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1109
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0315P)^2^+0.1638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                818
_reflns_number_total             1109
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1801.cif
_cod_data_source_block           I
_cod_database_code               2014653