Bis(2-{1-[2-(2-hydroxyethylamino)ethylimino]propyl}phenolato)-1κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';2κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-methanol-2κ<i>O</i>-μ-perchlorato-1:2κ^2^<i>O</i>:<i>O</i>'-perchlorato-1κ<i>O</i>-dicopper(II)
Butcher, Ray J.; Towns, William; Acta Crystallographica Section E 63 (2007) m2863–m2864; doi:10.1107/S1600536807053500

data_2216010
_publ_section_title
Bis(2-{1-[2-(2-hydroxyethylamino)ethylimino]propyl}phenolato)-1\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>';2\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'-methanol-2\k<i>O</i>-\m-perchlorato-1:2\k^2^<i>O</i>:<i>O</i>'-perchlorato-1\k<i>O</i>-dicopper(II)
_journal_coeditor_code           IM2022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2863
_journal_page_last               m2864
_journal_paper_doi               10.1107/S1600536807053500
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C13 H19 N2 O2)2 (Cl O4)2 (C1 H4 O1)]'
_chemical_formula_moiety         'C27 H42 Cl2 Cu2 N4 O13'
_chemical_formula_sum            'C27 H42 Cl2 Cu2 N4 O13'
_chemical_formula_weight         828.63
_chemical_name_systematic
;
Bis(2-{1-[2-(2-hydroxyethylamino)ethylimino]propyl}phenolato)-
1\k^4^O,N,N',O';2\k^4^O,N,N',O'-methanol-2\kO-\m-perchlorato-1:2\k^2^O:O'-
perchlorato-1\kO-dicopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 105.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.405(4)
_cell_length_b                   13.154(5)
_cell_length_c                   20.019(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      2.10
_cell_volume                     3401(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w 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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8124
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'psi-scans (North et al., 1968)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7797
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+9.8043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                4119
_reflns_number_total             7797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3401.4(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216010
_cod_database_fobs_code          2216010