<i>catena</i>-Poly[[chlorido[(1<i>S</i>,2<i>S</i>)-cyclohexane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>']copper(II)]-μ~3~-chlorido]
Fu, Dai-Wei; Zhao, Hong; Acta Crystallographica Section E 63 (2007) m1630–m1630; doi:10.1107/S1600536807021654

data_2213848
_publ_section_title
<i>catena</i>-Poly[[chlorido[(1<i>S</i>,2<i>S</i>)-cyclohexane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>']copper(II)]-\m~3~-chlorido]
_journal_coeditor_code           IM2011
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1630
_journal_page_last               m1630
_journal_paper_doi               10.1107/S1600536807021654
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl2 (C6 H14 N2)]'
_chemical_formula_moiety         'C6 H14 Cl2 Cu N2'
_chemical_formula_sum            'C6 H14 Cl2 Cu N2'
_chemical_formula_weight         248.63
_chemical_name_systematic
;
catena-Poly[[chlorido[(1S,2S)-cyclohexane-1,2-diamine-\k^2^N,N']copper(II)]-
\m~3~-chlorido]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   5.7040(10)
_cell_length_b                   6.8190(10)
_cell_length_c                   24.823(4)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.14
_cell_volume                     965.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5714
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.547
_refine_ls_abs_structure_details 'Flack (1983), 744 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0311
_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^)+(0.05P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                1766
_reflns_number_total             1884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2011.cif
_cod_data_source_block           I
_cod_database_code               2213848
_cod_database_fobs_code          2213848