Crystal structure of bis[N-{dimethylamino)ethyl}-N,N',N'-trimethyl-1,2-ethanediamine-N,N',N''][μ-{ethanedioato-O,O''':O',O''}]dicopper diperchlorate, [Cu(C9H23N3)(C2O4)0.5]2(ClO4)2
Hitoshi Shirase; Keiko Miyamoto; Ernst Horn; Yutaka Fukuda; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 129–; doi:

data_8102405
_publ_section_title
;
 Crystal structure of
 bis[N-{dimethylamino)ethyl}-N,N',N'-trimethyl-1,2-ethanediamine-N,N',N''][\m-{ethanedioato-O,O''':O',O''}]dicopper
 diperchlorate, [Cu(C9H23N3)(C2O4)0.5]2(ClO4)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              129
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C10 H23 Cl Cu N3 O6'
_chemical_formula_weight         380.31
_chemical_name_systematic
;
Bis[N-{dimethylamino)ethyl}-N,N',N' - trimethy-1,2-ethanediamine-N, N', N"]
[\m-{ethanedioato(2-)-O, O"' :O',  O"}] dicopper diperchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.260(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6260(5)
_cell_length_b                   22.576(2)
_cell_length_c                   10.7891(8)
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      56.04
_cell_measurement_theta_min      5.22
_cell_volume                     1613.9(2)
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w/\j scans'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11779
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemans, 2005).'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    calculated
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2456
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.6378
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                3475
_reflns_number_total             3781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2505.cff
_cod_data_source_block           global
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C10 H23 Cl Cu N3 O6 '
_cod_database_code               8102405