"CLICKable" azide-functionalized phosphonates for the surface-modification of molecular and solid-state metal oxides.
Schönweiz, S; Knoll, S.; Anjass, M.; Braumüller, M; Rau, S.; Streb, C.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16121–16124; doi:10.1039/c6dt03370a

data_7040584
_publ_section_title
;
 &quot;CLICKable&quot; azide-functionalized phosphonates for the
 surface-modification of molecular and solid-state metal oxides.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16121
_journal_page_last               16124
_journal_paper_doi               10.1039/c6dt03370a
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C14 Mo5 N6 O27 P2 Rb4, O'
_chemical_formula_sum            'C14 H26 Mo5 N6 O28 P2 Rb4'
_chemical_formula_weight         1609.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             2016-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.779(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7278(3)
_cell_length_b                   14.7418(3)
_cell_length_c                   13.2364(3)
_cell_measurement_reflns_used    5021
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      6.2
_cell_volume                     1993.32(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10336
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.301
_diffrn_reflns_theta_min         3.408
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    6.564
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Agilent Crysalis software'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Flack x determined using 1891 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+18.7323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                5972
_reflns_number_total             6485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03370a2.cif
_cod_data_source_block           ss16095
_cod_depositor_comments          'Adding full bibliography for 7040584.cif.'
_cod_original_cell_volume        1993.32(8)
_cod_database_code               7040584
_exptl_absorpt_special_details   'Agilent Crysalis software'
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.1
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'