Bis{μ-6,6'-dimethoxy-2,2'-[propane-1,2-diylbis(iminomethylene)]diphenolato}bis[aquacopper(II)] dihydrate
Liu, Y.-F.; Xia, H.-T.; Yang, Shu-Ping; Wang, Da-Qi; Acta Crystallographica Section C 64 (2008) m91–m93; doi:10.1107/S0108270107049311

data_2016436
_publ_section_title
;Bis{\m-6,6'-dimethoxy-2,2'-[propane-1,2-diylbis(iminomethylene)]diphenolato}bis[aquacopper(II)]
 dihydrate
;
_journal_coeditor_code           HJ3052
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m91
_journal_page_last               m93
_journal_paper_doi               10.1107/S0108270107049311
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C19 H24 N2 O4)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C38 H52 Cu2 N4 O10 , 2H2 O'
_chemical_formula_sum            'C38 H56 Cu2 N4 O12'
_chemical_formula_weight         887.95
_chemical_name_systematic
;
Bis[\m-6,6'-dimethoxy-2,2'-[propane-1,2-\
diylbis(iminomethylene)]diphenolato]bis[aquacopper(II)] dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3214(16)
_cell_length_b                   16.474(2)
_cell_length_c                   23.812(2)
_cell_measurement_reflns_used    3604
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.336
_cell_measurement_theta_min      2.473
_cell_volume                     4048.9(9)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15892
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3572
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+5.0030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2280
_reflns_number_total             3572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3052.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        4048.7(9)
_cod_database_code               2016436
_cod_database_fobs_code          2016436