Synthetic and reactivity studies of hetero-tri-anionic sodium zincates.
Francos, Javier; Kennedy, Alan R.; O'Hara, Charles T; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6222–6233; doi:10.1039/c5dt04329h

data_7037493
_publ_section_title
;
 Synthetic and reactivity studies of hetero-tri-anionic sodium zincates.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6222
_journal_page_last               6233
_journal_paper_doi               10.1039/c5dt04329h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C20 H52 N3 Na Si2 Zn'
_chemical_formula_weight         479.19
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_audit_update_record
;
2015-11-02 deposited with the CCDC.
2015-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6820(8)
_cell_length_b                   13.2093(5)
_cell_length_c                   10.5957(5)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.4360
_cell_measurement_theta_min      3.3360
_cell_volume                     2894.7(2)
_computing_cell_refinement       CrysalisPRO
_computing_data_collection       CrysalisPRO
_computing_data_reduction        CrysalisPRO
_computing_publication_material  'SHELXL-97 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10564
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.16
_diffrn_reflns_theta_min         7.67
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0305P)^2^+2.1259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                2505
_reflns_number_total             2978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt04329h2.cif
_cod_data_source_block           new_6
_cod_depositor_comments
'Adding full bibliography for 7037489--7037496.cif.'
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7037493