{4,4'-Dimethyl-6'-morpholiniomethyl-6-mor-pholinomethyl-2,2'[1,2-ethanediylbis(iminomethylene)]diphenolato}copper(II) perchlorate dihydrate
Shanmuga Sundara Raj, S.; Velmurugan, D.; Gunasekaran, K.; Fun, Hoong-Kun; Manonmani, J.; Kandaswamy, M.; Acta Crystallographica Section C 55 (1999) 1222–1224; doi:10.1107/S0108270199005776

data_2008806
_publ_section_title
;{4,4'-Dimethyl-6'-morpholiniomethyl-6-mor-pholinomethyl-2,2'[1,2-ethanediylbis(iminomethylene)]diphenolato}copper(II)
 perchlorate dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1222
_journal_page_last               1224
_journal_paper_doi               10.1107/S0108270199005776
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C28 H41 N4 O4)] Cl O4, 2H2 O1'
_chemical_formula_moiety         'C28 H41 Cu1 N4 O4 1+, Cl O4 1-, 2H2 O'
_chemical_formula_sum            'C28 H45 Cl Cu N4 O10'
_chemical_formula_weight         696.67
_chemical_name_systematic
;
N,N' - Bis[2-hydroxy-3-morpholinomethyl)-5-methyl]benzyl
ethylenediamino copper(II) perchlorate. dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5460(10)
_cell_length_b                   14.2290(10)
_cell_length_c                   10.8070(10)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.44
_cell_volume                     1598.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4742
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scans (Siemens, 1994)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular block'
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.005(9)
_refine_ls_extinction_coef       0.0020(9)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.030
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                3821
_reflns_number_total             4093
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1413.cif
_cod_data_source_block           sha4
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008806
_cod_database_fobs_code          2008806