Hydrogen positions in single nanocrystals revealed by electron diffraction
Palatinus, Lukáš; Brázda, Petr; Boullay, Philippe; Perez, Olivier; Klementová, Mariana; Petit, Sebastien; Eigner, Václav; Zaarour, Moussa; Mintova, Svetlana; Science 355 (2017) 166–169; doi:10.1126/science.aak9652

data_1548349
_publ_section_title
;
 Hydrogen positions in single nanocrystals revealed by electron
 diffraction
;
_journal_issue                   6321
_journal_name_full               Science
_journal_page_first              166
_journal_page_last               169
_journal_paper_doi               10.1126/science.aak9652
_journal_volume                  355
_journal_year                    2017
_chemical_absolute_configuration .
_chemical_formula_moiety         'Al2 Co1.13 H11.223 O20 P4'
_chemical_formula_sum            'Al2 Co1.13 H11.223 O20 P4'
_chemical_formula_weight         575.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'Jana2006 Version : 09/10/2016'
_cell_angle_alpha                90
_cell_angle_beta                 90.086(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4589(6)
_cell_length_b                   16.5069(5)
_cell_length_c                   5.0726(2)
_cell_measurement_reflns_used    5053
_cell_measurement_temperature    94.98(10)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      4.19
_cell_volume                     708.29(6)
_computing_cell_refinement
'Crysalis PRO 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'Crysalis PRO 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction
'Crysalis PRO 1.171.38.43 (Rigaku Oxford Diffraction, 2015)'
_computing_structure_refinement  'Jana2006 (Petricek et al., 2014)'
_computing_structure_solution    'Supeflip (Palatinus and Chapuis, 2007)'
_diffrn_ambient_temperature      94.98
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12366
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         29.59
_diffrn_reflns_theta_min         3.45
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.051
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.699
_exptl_crystal_description       platelet
_exptl_crystal_F_000             575.4
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.44
_refine_ls_goodness_of_fit_ref   1.39
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    9
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1851
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.0468
_refine_ls_shift/su_mean         0.0031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0322
_reflns_number_gt                1576
_reflns_number_total             1851
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            aak9652-Palatinus-SM-data-S3.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               1548349