Synthesis, characterization and properties of ternary copper(ii) complexes containing reduced Schiff base N-(2-hydroxybenzyl)-α-amino acids and 1,10-phenanthrolineElectronic supplementary information (ESI) available: ESI-MS and UV titration data. See http://www.rsc.org/suppdata/dt/b2/b211496h/
Yang, Chang-Tong; Moubaraki, Boujemaa; Murray, Keith S.; Vittal, Jagadese J.; Dalton Transactions  (2003) 880–; doi:10.1039/b211496h

data_7012512
_publ_section_title
;
 Synthesis, characterization and properties of ternary copper(ii)
 complexes containing reduced Schiff base N-(2-hydroxybenzyl)-\a-amino
 acids and 1,10-phenanthrolineElectronic supplementary information
 (ESI) available: ESI-MS and UV titration data. See
 http://www.rsc.org/suppdata/dt/b2/b211496h/
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              880
_journal_paper_doi               10.1039/b211496h
_journal_year                    2003
_chemical_formula_sum            'C45 H39 Cl2 Cu2 N7 O14'
_chemical_formula_weight         1099.81
_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                81.2600(10)
_cell_angle_beta                 72.15
_cell_angle_gamma                70.3150(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9601(5)
_cell_length_b                   13.9862(6)
_cell_length_c                   16.3650(7)
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.06
_cell_volume                     2244.97(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_method       '\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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular shape, cut'
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0490P)^2^+2.6682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                5140
_reflns_number_total             7460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211496h.txt
_cod_data_source_block           compound_4b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2245.00(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012512