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_4502280
_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            'C15 H29 Cu N2 O9.5'
_chemical_formula_weight         452.94
_chemical_name_systematic
;
 ?
;
_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                75.048(7)
_cell_angle_beta                 84.279(7)
_cell_angle_gamma                70.711(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9865(12)
_cell_length_b                   10.4948(16)
_cell_length_c                   13.6062(19)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.47
_cell_measurement_theta_min      1.55
_cell_volume                     1039.8(3)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18267
_diffrn_reflns_theta_full        32.47
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.8980
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0464
_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
 [0.00000+1.00000exp(0.13(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0679+0.1325*P+(0.0792P)^2^+0.0727sin\q/\l]
 where P = -0.01446Fo^2^ + 1.01446Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                4868
_reflns_number_total             7293
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg900917v_si_002.cif
_cod_data_source_block           chu30-01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C15 H29 N2 Cu O9.50'
_cod_database_code               4502280