Simple phosphinate ligands access zinc clusters identified in the synthesis of zinc oxide nanoparticles
Sebastian D. Pike; Edward R. White; Milo S. P. Shaffer; Charlotte K. Williams; Nature Communications 7 (2016) 13008–; doi:10.1038/ncomms13008

data_1548083
_publ_section_title
;
 Simple phosphinate ligands access zinc clusters identified in the
 synthesis of zinc oxide nanoparticles
;
_journal_name_full               'Nature Communications'
_journal_page_first              13008
_journal_paper_doi               10.1038/ncomms13008
_journal_volume                  7
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_compound_source        'Lab 312, RCS1, Imperial Collegel London'
_chemical_formula_moiety         'C124 H122 B3 O28 P9 Zn6'
_chemical_formula_sum            'C124 H122 B3 O28 P9 Zn6'
_chemical_formula_weight         2763.78
_chemical_melting_point          .
_chemical_name_systematic        Zn6B3O6(DPPA)9
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-09-14
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                100.3971(16)
_cell_angle_beta                 98.3638(16)
_cell_angle_gamma                98.8290(15)
_cell_formula_units_Z            4
_cell_length_a                   18.9696(3)
_cell_length_b                   19.3442(3)
_cell_length_c                   35.8523(7)
_cell_measurement_reflns_used    32176
_cell_measurement_temperature    173
_cell_measurement_theta_max      74
_cell_measurement_theta_min      2
_cell_volume                     12582.2(4)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.025
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            69184
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.363
_diffrn_standards_interval_count .
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.941
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3107
_refine_ls_number_reflns         43624
_refine_ls_number_restraints     884
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.0290233
_refine_ls_shift/su_mean         0.0006037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ +14.88P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1054
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1053
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              22
_reflns_limit_k_min              -23
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                37810
_reflns_number_total             43827
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.94
_oxford_diffrn_Wilson_scale      0.86
_oxford_refine_ls_r_factor_ref   0.0451
_oxford_refine_ls_scale          1.1410(15)
_oxford_reflns_number_all        43626
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'xcalibur in W:\Seb Pike\SC X-ra At 17: 9 on '
_cod_data_source_file            ncomms13008-s6.cif
_cod_data_source_block           4A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        12582.2(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1548083