The isolation and chemistry of tantalum dimethylamides containing resolved 3,3'-disubstituted-1,1'-bi-2,2'-naphthoxide ligandsElectronic supplementary information (ESI) available: ORTEP views of (R)-7, (R,S)-8, (S)-9 and (S)-12. See http://www.rsc.org/suppdata/dt/b2/b212910h/
Ru Son, Au Ji; Schweiger, Scott W.; Thorn, Matthew G.; Moses, John E.; Fanwick, Phillip E.; Rothwell, Ian P.; Dalton Transactions  (2003) 1620–; doi:10.1039/b212910h

data_7012669
_publ_section_title
;
 The isolation and chemistry of tantalum dimethylamides containing
 resolved 3,3'-disubstituted-1,1'-bi-2,2'-naphthoxide ligandsElectronic
 supplementary information (ESI) available: ORTEP views of (R)-7,
 (R,S)-8, (S)-9 and (S)-12. See
 http://www.rsc.org/suppdata/dt/b2/b212910h/
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1620
_journal_paper_doi               10.1039/b212910h
_journal_year                    2003
_chemical_formula_moiety         'C62 H52 Cl1 N2 O2 S4 Si2 Ta1,3(C6 H6)'
_chemical_formula_sum            'C80 H70 Cl N2 O2 S4 Si2 Ta'
_chemical_formula_weight         1492.29
_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_type_scat_source
'International Tables for Crystallography (Vol C)'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.99840(10)
_cell_length_b                   19.1501(3)
_cell_length_c                   18.4535(3)
_cell_measurement_reflns_used    29703
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3523.11(9)
_computing_cell_refinement       DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_data_collection       Collect_(Nonius,_1998)
_computing_data_reduction        DENZO/SCALEPACK_(Otwinowski,_1996)
_computing_molecular_graphics
;
ORTEP (Johnson, 1976)
PLUTON (Spek, 1991)
;
_computing_publication_material  CIF_VAX_MolEN_(Fair,_1990)
_computing_structure_refinement  SHELX97_(Sheldrick,_1997)
_computing_structure_solution    PATTY_(DIRDIF99,_Beurskins,_1999)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9114
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29703
_diffrn_reflns_theta_full        27.9
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.6140
_exptl_absorpt_correction_T_min  0.2420
_exptl_absorpt_correction_type   refined_empirical_(Otwinowski_&_Minor,_1996
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.75
_refine_diff_density_min         -1.39
_refine_ls_abs_structure_details
'Flack H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         15207
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3  '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                14575
_reflns_number_total             15214
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b212910h.txt
_cod_data_source_block           SONX15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_angle_publ_flag'
value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (157
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (104 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3523.11(15)
_cod_original_formula_sum        'C80 H70 Cl1 N2 O2 S4 Si2 Ta1'
_cod_database_code               7012669
_reflns_friedl_coverage          0.8651