Synthesis and structure of new compounds with Zn-Ga bonds: insertion of the gallium(I) bisimidinate Ga(DDP) into Zn-X (X = CH3, Cl) and the homoleptic complex cation [Zn(GaCp*)4]2+.
Kempter, Andreas; Gemel, Christian; Cadenbach, Thomas; Fischer, Roland A.; Inorganic chemistry 46 (2007) 9481–9487; doi:10.1021/ic7013804

data_4338978
_publ_section_title
;
 Synthesis and structure of new compounds with Zn-Ga bonds: insertion of
 the gallium(I) bisimidinate Ga(DDP) into Zn-X (X = CH3, Cl) and the
 homoleptic complex cation [Zn(GaCp*)4]2+.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9481
_journal_page_last               9487
_journal_paper_doi               10.1021/ic7013804
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C156 H154 B2 Cl2 F50 Ga2 N4 O4 Zn2'
_chemical_formula_weight         3461.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.492(9)
_cell_angle_beta                 96.700(9)
_cell_angle_gamma                95.653(8)
_cell_formula_units_Z            1
_cell_length_a                   14.9889(15)
_cell_length_b                   15.3966(15)
_cell_length_c                   17.283(2)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     3901.2(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'multiwire proportional'
_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
_diffrn_reflns_av_R_equivalents  0.1527
_diffrn_reflns_av_sigmaI/netI    0.5801
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33486
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1766
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.568
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         14176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.568
_refine_ls_R_factor_all          0.2158
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.230
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3318
_reflns_number_total             14176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7013804-file003.cif
_cod_data_source_block           3
_cod_depositor_comments
;
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_database_code               4338978