[μ-<i>N,N,N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)-1,2-ethanediamine]bis[dichlorocopper(II)]
Yoon, Doo-Cheon; Oh, Chang-Eon; Lee, Uk; Acta Crystallographica Section E 58 (2002) m113–m115; doi:10.1107/S1600536802002866

data_2200993
_publ_section_title
'[\m-<i>N,N,N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)-1,2-ethanediamine]bis[dichlorocopper(II)]'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m113
_journal_page_last               m115
_journal_paper_doi               10.1107/S1600536802002866
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu2 Cl4 (C26 H28 N6)]'
_chemical_formula_moiety         'C26 H28 Cl4 Cu2 N6'
_chemical_formula_sum            'C26 H28 Cl4 Cu2 N6'
_chemical_formula_weight         693.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1130(10)
_cell_length_b                   20.926(2)
_cell_length_c                   10.6378(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      9.6
_cell_volume                     2919.0(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97-2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97-2 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Stoe STADI4'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0789
_diffrn_reflns_av_sigmaI/netI    .0434
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3548
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  .824
_exptl_absorpt_correction_T_min  .665
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Stoe & Cie, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .22
_refine_diff_density_max         .79
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          .0992
_refine_ls_R_factor_gt           .0567
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0328P)^2^+10.1201P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1117
_refine_ls_wR_factor_ref         .1359
_reflns_number_gt                2303
_reflns_number_total             3324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2919.1(4)
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_database_code               2200993
_cod_database_fobs_code          2200993