The influence of tetrahydrofuran on the structures and reactivities of lithium organo-amidocuprates
Bomparola, Roberta; Davies, Robert P.; Hornauer, Stefan; White, Andrew J. P.; Dalton Transactions  (2009) 1104–1106; doi:10.1039/b821206f

data_7000504
_publ_section_title
;
 The influence of tetrahydrofuran on the structures and reactivities of
 lithium organo-amidocuprates
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1104
_journal_page_last               1106
_journal_paper_doi               10.1039/b821206f
_journal_year                    2009
_chemical_formula_moiety         'C30 H47 Cu Li N O3'
_chemical_formula_sum            'C30 H47 Cu Li N O3'
_chemical_formula_weight         540.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 92.4171(17)
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_cell_formula_units_Z            4
_cell_length_a                   8.63755(17)
_cell_length_b                   18.1879(3)
_cell_length_c                   19.0128(3)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6216
_cell_measurement_theta_min      3.8336
_cell_volume                     2984.23(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28212
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.68
_diffrn_reflns_theta_min         3.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.36
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_exptl_crystal_size_min          0.12
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         10080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0865
_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 w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+17.1386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2125
_refine_ls_wR_factor_ref         0.2157
_reflns_number_gt                8565
_reflns_number_total             10080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821206f.txt
_cod_data_source_block           Complex_1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000504