Crystal structures of (R,R)-{[Ph(Me)CH]2NLi·pmdeta} and {[PhC(CH2)NH]Na·pmdeta}2: alkali metal amides derived from (R,R)-bis(α-methylbenzyl)amine
Andrews, Philip C.; Duggan, Peter J.; Maguire, Melissa; Nichols, Peter J.; Chemical Communications  (2001) 53–; doi:10.1039/b007482i

data_7111135
_publ_section_title
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 Crystal structures of (R,R)-{[Ph(Me)CH]2NLi&#x00B7;pmdeta} and
 {[PhC(&#xE006;CH2)NH]Na&#x00B7;pmdeta}2: alkali metal amides derived from
 (R,R)-bis(\a-methylbenzyl)amine
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              53
_journal_paper_doi               10.1039/b007482i
_journal_year                    2001
_chemical_formula_sum            'C26 H62 N8 Na2'
_chemical_formula_weight         532.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.128(1)
_cell_angle_beta                 114.261(2)
_cell_angle_gamma                98.962(1)
_cell_formula_units_Z            1
_cell_length_a                   9.8409(2)
_cell_length_b                   9.9864(3)
_cell_length_c                   10.7169(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     937.59(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device_type  unknown
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.05241
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14279
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             296.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.20
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.040
_refine_ls_goodness_of_fit_ref   2.040
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.0050
_refine_ls_shift/su_mean         0.0190
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0831
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                2457
_reflns_number_total             4391
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            b007482isup1.cif
_cod_data_source_block           bambna
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '123K' was changed to '123' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C13 H31 N4 Na '
_cod_database_code               7111135