Hexaaquamanganese(II) bis{[<i>N</i>-(3-methoxy-2-oxidobenzylidene)glycylglycinato]copper(II)} hexahydrate
Lei, Long-Wei; Jiang, Yin-Zhi; Zou, Yang; Acta Crystallographica Section E 66 (2010) m520–m521; doi:10.1107/S1600536810013061

data_2226010
_publ_section_title
;
 Hexaaquamanganese(II)
 bis{[<i>N</i>-(3-methoxy-2-oxidobenzylidene)glycylglycinato]copper(II)}
 hexahydrate
;
_journal_coeditor_code           WM2319
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m520
_journal_page_last               m521
_journal_paper_doi               10.1107/S1600536810013061
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn (H2 O)6] [Cu (C12 H11 N2 O5)]2, 6H2 O'
_chemical_formula_moiety         'H12 Mn O6 2+, 2(C12 H11 Cu N2 O5 -), 6(H2 O)'
_chemical_formula_sum            'C24 H46 Cu2 Mn N4 O22'
_chemical_formula_weight         924.67
_chemical_name_systematic
;
Hexaaquamanganese(II)
bis{[<i>N</i>-(3-methoxy-2-oxidobenzylidene)glycylglycinato]copper(II)}
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                76.510(10)
_cell_angle_beta                 83.900(10)
_cell_angle_gamma                80.370(10)
_cell_formula_units_Z            1
_cell_length_a                   6.7120(10)
_cell_length_b                   11.762(2)
_cell_length_c                   12.092(2)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.74
_cell_volume                     912.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.1137
_diffrn_reflns_av_sigmaI/netI    0.1760
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4571
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            violet-red
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             477
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.794
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0082P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                1625
_reflns_number_total             3156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2319.cif
_cod_data_source_block           I
_cod_database_code               2226010
_cod_database_fobs_code          2226010