Synthesis and hydroamination catalysis with 3-aryl substituted pyrrolyl and dipyrrolylmethane titanium(iv) complexes.
Swartz Ii, Douglas L.; Staples, Richard J.; Odom, Aaron L.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7762–7768; doi:10.1039/c1dt10127g

data_7016063
_publ_section_title
;
 Synthesis and hydroamination catalysis with 3-aryl substituted
 pyrrolyl and dipyrrolylmethane titanium(iv) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7762
_journal_page_last               7768
_journal_paper_doi               10.1039/c1dt10127g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C34.5 H46.5 F12 N7 Ti'
_chemical_formula_weight         835.19
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.545(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.809(3)
_cell_length_b                   17.337(3)
_cell_length_c                   14.513(3)
_cell_measurement_temperature    446(2)
_cell_volume                     3951.8(13)
_computing_cell_refinement       'APEX2 (BRUKER, V2.1-0, 2007)'
_computing_data_collection       'COSMO (BRUKER, V1.56, 2007)'
_computing_data_reduction        'SAINT (BRUKER, V7.34A, 2007)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 2000, V6.14)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, V6.14, 2001,)'
_computing_structure_refinement  'BRUKER, SHELXL-97, V6.14)'
_computing_structure_solution    'BRUKER, SHELXS-90, V6.14)'
_diffrn_ambient_temperature      446(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w,and/f 0.5 deg'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33477
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.8010
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0001(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1640P)^2^+5.5268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2293
_refine_ls_wR_factor_ref         0.2671
_reflns_number_gt                3676
_reflns_number_total             5700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10127g.txt
_cod_data_source_block           07001
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3952.0(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C34.50 H46.50 F12 N7 Ti'
_cod_database_code               7016063