Synthesis and structures of lithium, aluminium, gallium and lanthanide amidinates containing a γ-pendant amine functionality
David Doyle; Yurii K. Gun'ko; Peter B. Hitchcock; Michael F. Lappert; J. Chem. Soc., Dalton Trans.  (2000) 4093–4097; doi:10.1039/b005824f

data_7010093
_publ_section_title
;
 Synthesis and structures of lithium, aluminium, gallium and lanthanide
 amidinates containing a \g-pendant amine functionality
;
_journal_issue                   22
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4093
_journal_page_last               4097
_journal_paper_doi               10.1039/b005824f
_journal_year                    2000
_chemical_formula_structural     '[{CeCl2(Me3SiNCPhN(CH2)3NMe2)2}2].2(C5H12)'
_chemical_formula_sum            'C70 H128 Ce2 Cl2 N12 Si4'
_chemical_formula_weight         1601.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.28(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.034(4)
_cell_length_b                   18.888(3)
_cell_length_c                   22.335(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     4221(2)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_molecular_graphics    'CAMERON (Watkin and Pearce,1993)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       ' Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6230
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.228
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.061
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         5853
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.061
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+2.9698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0881
_refine_ls_wR_factor_obs         0.0770
_reflns_number_observed          4426
_reflns_number_total             5853
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005824f.txt
_cod_data_source_block           gunko-5
_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^)+(0.0203P)^2^+2.9698P] 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^)+(0.0203P)^2^+2.9698P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4221.2(20)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010093