Conformational Isomerism and Weak Molecular and Magnetic Interactions in Ternary Copper(II) Complexes of [Cu(AA)L']ClO4.nH2O, Where AA = l-Phenylalanine and l-Histidine, L' = 1,10-Phenanthroline and 2,2-Bipyridine, and n = 1 or 1.5: Synthesis, Single-Crystal X-ray Structures, and Magnetic Resonance Investigations
P. S. Subramanian; E. Suresh; P. Dastidar; S. Waghmode; D. Srinivas; Inorganic Chemistry 40 (2001) 4291–4301; doi:10.1021/ic010182d

data_4320078
_publ_section_title
;
 Conformational Isomerism and Weak Molecular and Magnetic Interactions in
 Ternary Copper(II) Complexes of [Cu(AA)L']ClO4.nH2O, Where AA =
 l-Phenylalanine and l-Histidine, L' = 1,10-Phenanthroline and
 2,2-Bipyridine, and n = 1 or 1.5: Synthesis, Single-Crystal X-ray
 Structures, and Magnetic Resonance Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4291
_journal_page_last               4301
_journal_paper_doi               10.1021/ic010182d
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C19 H19 Cl Cu N3 O7'
_chemical_formula_weight         500.36
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.10(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.422(7)
_cell_length_b                   11.397(5)
_cell_length_c                   12.610(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      8
_cell_volume                     1043.0(11)
_computing_cell_refinement       CAD-4PC
_computing_data_collection       CAD4-PC
_computing_data_reduction        NRCVAX
_computing_molecular_graphics    'PLUTON, ORTEP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'omega-two theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K/a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1928
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.43
_diffrn_standards_interval_time  1h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.222
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         1928
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                1732
_reflns_number_total             1928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010182d_1.cif
_cod_data_source_block           991siv_[Cu(2,2'bpy)(L-Phenala)](Clo4)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4320078