Soluble monometallic salen complexes derived from O-functionalised diamines as metalloligands for the synthesis of heterobimetallic complexes.
Schley, Michael; Fritzsche, Sebastian; Lönnecke, Peter; Hey-Hawkins, Evamarie; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4090–4106; doi:10.1039/b920706f

data_7024725
_publ_section_title
;
 Soluble monometallic salen complexes derived from O-functionalised
 diamines as metalloligands for the synthesis of heterobimetallic
 complexes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4090
_journal_page_last               4106
_journal_paper_doi               10.1039/b920706f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C69 H103 B2 Cu La N14 O4'
_chemical_formula_weight         1416.72
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_cell_length_a                   14.4518(8)
_cell_length_b                   16.6530(19)
_cell_length_c                   17.2355(16)
_cell_measurement_reflns_used    63752
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.9196
_cell_measurement_theta_min      2.523
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_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
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_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
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_computing_molecular_graphics
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ORTEP3 for Windows
L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
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_computing_publication_material
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WINGX
L.J. Farrugia,
J. Appl. Cryst., 1999, 32, 837-838.
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_computing_structure_refinement
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SHELXL-97
G. M. Sheldrick, 2008, Acta Cryst., A64, 112-122
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SHELXS-97
Program for Crystal Structure Analysis (Release 97-2)
G. M. Sheldrick, Instit\"ut f\"ur Anorganische Chemie der Universit\"at,
Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998.
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_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.993
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_diffrn_measurement_device_type  'ccd Xcalibur S'
_diffrn_measurement_method       \w-scans
_diffrn_orient_matrix_UB_11      0.0333470459
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_diffrn_orient_matrix_UB_31      -0.0226631681
_diffrn_orient_matrix_UB_32      0.0209044082
_diffrn_orient_matrix_UB_33      -0.0292767919
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0273
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_diffrn_reflns_theta_max         30.51
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_exptl_absorpt_coefficient_mu    0.93
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_exptl_absorpt_correction_T_min  0.89796
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     873
_refine_ls_number_reflns         21995
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+3.4098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                18549
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920706f.txt
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;
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3625.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024725