Crystal structure of diaqua-bis((E)-4-hydroxy-3-((2-hydroxyethylimino)- methyl)-5-(morpholinomethyl)-benzenesulfonato)dicopper(II) diperchlorate hexahydrate, [Cu~2~(H~2~O)~2~(C~14~H~19~N~2~O~3~SO~3~)~2~][ClO~4~] ~2~ · 6H~2~O
Shi, X.-Y.; Wei, J.-F.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 445–446; doi:

data_8102041
_publ_section_title
;
Crystal structure of diaqua-bis((E)-4-hydroxy-3-((2-hydroxyethylimino)-
methyl)-5-(morpholinomethyl)-benzenesulfonato)dicopper(II) diperchlorate 
hexahydrate, [Cu~2~(H~2~O)~2~(C~14~H~19~N~2~O~3~SO~3~)~2~][ClO~4~]
~2~ &#x00B7; 6H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              445
_journal_page_last               446
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural
'[Cu2(H2O)2(C14H18N2O3SO3)2][ClO4]2 &#x00B7; 6H2O'
_chemical_formula_sum            'C28 H54 Cl2 Cu2 N4 O28 S2'
_chemical_formula_weight         1156.85
_chemical_name_systematic
; 
diaqua-bis((E)-4-hydroxy-3-((2-hydroxyethylimino)methyl)-5-
(morpholinomethyl)benzenesulfonato)dicopper(II) diperchlorate hexahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.865(5)
_cell_angle_beta                 100.956(5)
_cell_angle_gamma                93.997(6)
_cell_formula_units_Z            1
_cell_length_a                   8.6496(6)
_cell_length_b                   9.6240(7)
_cell_length_c                   13.7224(9)
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.39
_cell_volume                     1094.76(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5952
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1070P)^2^+1.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                2976
_reflns_number_total             3719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1865.cff
_cod_data_source_block           xb0344m
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-09-03

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1094.76(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102041