Group 1 and group 2 metal complexes supported by a bidentate bulky iminopyrrolyl ligand: synthesis, structural diversity, and ε-caprolactone polymerization study.
Kottalanka, Ravi K.; Harinath, A.; Rej, Supriya; Panda, Tarun K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19865–19879; doi:10.1039/c5dt03222a

data_7036859
_publ_section_title
;
 Group 1 and group 2 metal complexes supported by a bidentate bulky
 iminopyrrolyl ligand: synthesis, structural diversity, and
 \e-caprolactone polymerization study.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19865
_journal_page_last               19879
_journal_paper_doi               10.1039/c5dt03222a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C32 H35 Li N2 O2'
_chemical_formula_sum            'C32 H35 Li N2 O2'
_chemical_formula_weight         486.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-07-02
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;
  Olex2 1.2-ac2
  (compiled Mar 30 2012 14:54:36, GUI svn.r4156)
;
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;
2015-08-13 deposited with the CCDC.
2015-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.5703(5)
_cell_length_b                   16.4159(7)
_cell_length_c                   39.7779(19)
_cell_measurement_reflns_used    6380
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      70.7121
_cell_measurement_theta_min      3.4886
_cell_volume                     10820.2(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details
;
  1 omega  -70.00  -31.00   1.0000    4.2000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  158.0000 -123.0000 39

  2 omega -108.00  -57.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   90.0000 51

  3 omega    1.00   87.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000   60.0000 86

  4 omega   81.00  116.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  158.0000   56.0000 35

  5 omega   73.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  158.0000  -22.0000 25

  6 omega   39.00   86.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 47

  7 omega   57.00  125.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000    0.0000 68

  8 omega   41.00  123.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -180.0000 82

  9 omega   53.00   94.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 41

 10 omega   55.00   90.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 35
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0713831000
_diffrn_orient_matrix_UB_12      -0.0481360000
_diffrn_orient_matrix_UB_13      0.0149493000
_diffrn_orient_matrix_UB_21      -0.0583796000
_diffrn_orient_matrix_UB_22      0.0451419000
_diffrn_orient_matrix_UB_23      -0.0236705000
_diffrn_orient_matrix_UB_31      0.0119312000
_diffrn_orient_matrix_UB_32      -0.0665054000
_diffrn_orient_matrix_UB_33      -0.0268412000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.906
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23534
_diffrn_reflns_point_group_measured_fraction_full 0.906
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         70.891
_diffrn_reflns_theta_min         3.950
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+3.2984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7237
_reflns_number_total             10442
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03222a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7036858--7036866.cif.'
_cod_database_code               7036859
_chemical_oxdiff_formula         'C25 H24 N2 Li'
_reflns_odcompleteness_completeness 89.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              68423
_shelxl_version_number           2013-4