Tris(pyrrolyl-alpha-methyl)amines that sterically protect a trigonal metal site.
Wampler, Keith M.; Schrock, Richard R.; Inorganic chemistry 46 (2007) 8463–8465; doi:10.1021/ic701472y

data_4339604
_publ_section_title
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 Tris(pyrrolyl-alpha-methyl)amines that sterically protect a trigonal
 metal site.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8463
_journal_page_last               8465
_journal_paper_doi               10.1021/ic701472y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C42 H30 Cl2 F18 Mo N6'
_chemical_formula_weight         1127.56
_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
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_cell_angle_beta                 112.086(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.762(4)
_cell_length_b                   23.482(8)
_cell_length_c                   16.838(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.17
_cell_volume                     4676(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            102884
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.8236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.362
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13129
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          1.359
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+8.2309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                10038
_reflns_number_total             13129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701472y-file003.cif
_cod_data_source_block           07097
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4339604