New supramolecular assemblies in heterobimetallic chemistry: synthesis of a homologous series of unsolvated alkali-metal zincates.
Armstrong, David R.; Emerson, Helena S.; Hernán-Gómez, Alberto; Kennedy, Alan R.; Hevia, Eva; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14229–14238; doi:10.1039/c4dt01131g

data_7030943
_publ_section_title
;
 New supramolecular assemblies in heterobimetallic chemistry: synthesis of
 a homologous series of unsolvated alkali-metal zincates.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14229
_journal_page_last               14238
_journal_paper_doi               10.1039/c4dt01131g
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H33 K1 Si3 Zn1'
_chemical_formula_sum            'C12 H33 K Si3 Zn'
_chemical_formula_weight         366.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.011(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0083(11)
_cell_length_b                   18.6159(10)
_cell_length_c                   11.2426(10)
_cell_measurement_reflns_used    5665
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.8507
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_cell_measurement_wavelength     0.71073
_cell_volume                     2087.9(4)
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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.,
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        (compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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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)
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0254465
_diffrn_orient_matrix_UB_12      0.0100112
_diffrn_orient_matrix_UB_13      0.067073
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_diffrn_orient_matrix_UB_22      -0.0080935
_diffrn_orient_matrix_UB_23      0.0079158
_diffrn_orient_matrix_UB_31      0.0078326
_diffrn_orient_matrix_UB_32      0.0358581
_diffrn_orient_matrix_UB_33      -0.0169884
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_number            21930
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         29.92
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.532
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;
        CrysAlisPro, Oxford Diffraction Ltd.,
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
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_refine_diff_density_max         1.244
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                3182
_reflns_number_total             5515
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt01131g2.cif
_cod_data_source_block           kznr3
_cod_depositor_comments
'Adding full bibliography for 7030941--7030945.cif.'
_cod_original_cell_volume        2087.9(3)
_cod_original_formula_sum        'C12 H33 K1 Si3 Zn1'
_cod_database_code               7030943