{4,4'-Dimethyl-6,6'-bis(1-morpholiniomethyl)-2,2'-[1,2-ethanediylbis(nitrilomethylidene-<i>N</i>)]diphenolato-<i>O</i>,<i>O</i>'}copper(II) diperchlorate monohydrate
S. Shanmuga Sundara Raj; R. Thirumurugan; G. Shanmugam; Hoong-Kun Fun; J. Manonmani; M. Kandaswamy; Acta Crystallographica Section C 55 (1999) 894–896; doi:10.1107/S0108270199001298

data_2008630
_publ_section_title
;{4,4'-Dimethyl-6,6'-bis(1-morpholiniomethyl)-2,2'-[1,2-ethanediylbis(nitrilomethylidene-<i>N</i>)]diphenolato-<i>O</i>,<i>O</i>'}copper(II)
 diperchlorate monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              894
_journal_page_last               896
_journal_paper_doi               10.1107/S0108270199001298
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '[Cu C28 H38 N4 O4] , 2Cl O4 , H2O'
_chemical_formula_sum            'C28 H40 Cl2 Cu N4 O13'
_chemical_formula_weight         775.08
_chemical_name_systematic
;
{4,4'-Dimethyl-6,6'-bis(1-morpholiniomethyl)-2,2'-[1,2-
ethanediylbis(nitrilomethylidene-N)]diphenolato-O,O'}copper(II) diperchlorate
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                78.4750(10)
_cell_angle_beta                 81.5180(10)
_cell_angle_gamma                83.7860(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9654(3)
_cell_length_b                   9.6447(3)
_cell_length_c                   20.0666(5)
_cell_measurement_reflns_used    7132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      1.45
_cell_volume                     1675.99(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in 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_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w-scan
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15492
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   'empirical using SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.571
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         11581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.068
_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^)+(0.0606P)^2^+1.6246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.182
_reflns_number_gt                7898
_reflns_number_total             11581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1242.cif
_cod_data_source_block           I
_cod_database_code               2008630