Synthesis, Structure, and Magnetic Properties of Closely Related Mono- and Di-Cu(II) Schiff Base Complexes: Formation of Water Clusters and Hydrogen-Bonded Networks
Khatua, Snehadrinarayan; Kang, Jina; Huh, Jung Oh; Hong, Chang Seop; Churchill, David G.; Crystal Growth & Design 10 (2010) 327–; doi:10.1021/cg900917v

data_4502281
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of Closely Related Mono-
 and Di-Cu(II) Schiff Base Complexes: Formation of Water Clusters and
 Hydrogen-Bonded Networks
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              327
_journal_paper_doi               10.1021/cg900917v
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C28 H50 Cu2 N4 O15'
_chemical_formula_weight         809.80
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.353(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4766(18)
_cell_length_b                   9.8815(7)
_cell_length_c                   15.1100(11)
_cell_measurement_reflns_used    2352
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      1.66
_cell_volume                     3656.2(5)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17448
_diffrn_reflns_theta_full        22.38
_diffrn_reflns_theta_max         22.38
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2352
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0669
_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^)+(0.1386P)^2^+18.0328P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                1737
_reflns_number_total             2352
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg900917v_si_003.cif
_cod_data_source_block           chu09-01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3656.2(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4502281