<i>catena</i>-Poly[[dibromozinc(II)]-μ-(<i>R,R</i>)-1,2-diacetamidocyclohexane]
Bekaert, Alain; Lemoine, Pascale; Brion, Jean Daniel; Viossat, Bernard; Acta Crystallographica Section E 59 (2003) m574–m575; doi:10.1107/S1600536803014570

data_2202608
_publ_section_title
<i>catena</i>-Poly[[dibromozinc(II)]-\m-(<i>R,R</i>)-1,2-diacetamidocyclohexane]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m574
_journal_page_last               m575
_journal_paper_doi               10.1107/S1600536803014570
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn Br2 (C10 H18 N2 O2)]'
_chemical_formula_moiety         'C10 H18 Br2 N2 O2 Zn'
_chemical_formula_sum            'C10 H18 Br2 N2 O2 Zn'
_chemical_formula_weight         423.45
_chemical_name_systematic
;
catena-Poly[dibromozinc(II)]-\m-(R,R)-1,2-diacetamidocyclohexane]
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.496(2)
_cell_length_b                   7.496(2)
_cell_length_c                   27.941(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.89
_cell_measurement_theta_min      6.45
_cell_volume                     1570.0(7)
_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 (Version 1.63.02; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4956
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.647
_exptl_absorpt_correction_T_max  0.1592
_exptl_absorpt_correction_T_min  0.0860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_meas      1.78(2)
_exptl_crystal_density_method    'flotation in CCl~4~ and C~2~H~4~Br~2~'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.275
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.619
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.015(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2335
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0339P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1330
_reflns_number_total             2335
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6082.cif
_cod_data_source_block           I
_cod_database_code               2202608
_cod_database_fobs_code          2202608