Synthesis and reactivity of a dipyrrinatolithium complex.
Cipot-Wechsler, Judy; Ali, Adeeb Al-Sheikh; Chapman, Erin E.; Cameron, T. Stanley; Thompson, Alison; Inorganic chemistry 46 (2007) 10947–10949; doi:10.1021/ic701369h

data_4339125
_publ_section_title
;
 Synthesis and reactivity of a dipyrrinatolithium complex.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10947
_journal_page_last               10949
_journal_paper_doi               10.1021/ic701369h
_journal_volume                  46
_journal_year                    2007
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C51 H69 Cl3 N6 Zn3 '
_chemical_formula_sum            'C51 H69 Cl3 N6 Zn3'
_chemical_formula_weight         1068.65
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   33.8468(3)
_cell_length_b                   33.8468(3)
_cell_length_c                   24.3950(4)
_cell_measurement_reflns_used    34909
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      3.1
_cell_volume                     24202.9(5)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            97247
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10044.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.61
_refine_diff_density_min         -1.15
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7252 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.002(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     638
_refine_ls_number_reflns         12447
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.0524    -1.2068    3.5268
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0363
_reflns_number_gt                12447
_reflns_number_total             15092
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic701369h-file005.cif
_cod_data_source_block           '__Adeeb4'
_cod_original_sg_symbol_H-M      'R 3 c:H'
_cod_original_formula_sum        'C51 H69 Cl3 N6 Zn3 '
_cod_database_code               4339125