Co-complexation Syntheses, Structural Characterization, and DFT Studies of a Novel Series of Polymeric Alkali-Metal Tetraorganogallates
Armstrong, David R.; Brammer, Elanor; Cadenbach, Thomas; Hevia, Eva; Kennedy, Alan R.; Organometallics 32 (2013) 480–; doi:10.1021/om3009469

data_4079833
_publ_section_title
;
 Co-complexation Syntheses, Structural Characterization, and DFT Studies
 of a Novel Series of Polymeric Alkali-Metal Tetraorganogallates
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              480
_journal_paper_doi               10.1021/om3009469
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         C16H44GaNaSi4
_chemical_formula_sum            'C16 H44 Ga Na Si4'
_chemical_formula_weight         441.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           110
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.1890(6)
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_cell_length_c                   12.7454(3)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.4316
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_cell_volume                     10127.7(4)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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_max       20
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_diffrn_reflns_limit_k_max       37
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_number            16203
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  1.00000
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.443
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_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.489(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                4782
_reflns_number_total             5517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3009469_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I4(1)cd
_cod_database_code               4079833