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#$Date: 2022-07-23 07:19:31 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1567366
loop_
_publ_author_name
'Meurer, Florian'
'Dolomanov, Oleg V.'
'Hennig, Christoph'
'Peyerimhoff, Norbert'
'Kleemiss, Florian'
'Puschmann, Horst'
'Bodensteiner, Michael'
_publ_section_title
;
 Refinement of anomalous dispersion correction parameters in
 single-crystal structure determinations
;
_journal_coeditor_code           LT5050
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252522006844
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C6 Mo O6'
_chemical_formula_sum            'C6 Mo O6'
_chemical_formula_weight         263.995
_chemical_name_systematic        MoCO6_20018_henke
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.12.21 svn.raa29eb21 for OlexSys, GUI svn.r6440)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.80112(14)
_cell_length_b                   11.27663(9)
_cell_length_c                   6.38185(5)
_cell_measurement_reflns_used    3774
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.0600
_cell_measurement_theta_min      3.1560
_cell_volume                     849.277(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.24a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9701
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61936
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17340
_diffrn_reflns_theta_full        21.8153
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         3.01
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    6.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.24a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       block
_exptl_crystal_F_000             464.455
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.0324
_refine_diff_density_min         -0.5775
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0119
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0826P)²+0.0648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                1342
_reflns_number_total             1430
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            lt5050.cif
_cod_data_source_block           MoC6O6_20018_solution_henke_nosphera2
_cod_database_code               1567366
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Mo Mo01 0.373695(12) 0.75 0.43739(2) 0.00865(13) Uani 1.000000
O O002 0.53535(8) 0.95016(8) 0.2440(2) 0.0342(2) Uani 1.000000
O O003 0.52110(13) 0.75 0.8590(2) 0.0347(3) Uani 1.000000
O O004 0.22419(12) 0.75 0.0192(2) 0.0363(3) Uani 1.000000
O O005 0.21603(9) 0.54679(9) 0.63287(18) 0.0363(3) Uani 1.000000
C C006 0.47767(10) 0.87918(11) 0.31189(17) 0.0243(3) Uani 1.000000
C C007 0.46964(15) 0.75 0.7090(3) 0.0250(4) Uani 1.000000
C C008 0.27728(15) 0.75 0.1675(3) 0.0245(3) Uani 1.000000
C C009 0.27131(11) 0.61947(12) 0.56346(17) 0.0249(3) Uani 1.000000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C custom 0.00220 0.00120 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
Mo custom -10.11180 3.71000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
O custom 0.00820 0.00450 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C006 Mo01 C006 7_575 . 89.66(7) ?
C007 Mo01 C006 . 7_575 89.99(5) ?
C007 Mo01 C006 . . 89.99(5) ?
C008 Mo01 C006 . . 90.23(5) ?
C008 Mo01 C006 . 7_575 90.23(5) ?
C008 Mo01 C007 . . 179.70(6) ?
C009 Mo01 C006 . 7_575 89.77(6) ?
C009 Mo01 C006 7_575 . 89.77(6) ?
C009 Mo01 C006 7_575 7_575 179.32(4) ?
C009 Mo01 C006 . . 179.32(4) ?
C009 Mo01 C007 . . 89.64(5) ?
C009 Mo01 C007 7_575 . 89.64(5) ?
C009 Mo01 C008 7_575 . 90.14(5) ?
C009 Mo01 C008 . . 90.14(5) ?
C009 Mo01 C009 7_575 . 90.80(7) ?
O002 C006 Mo01 . . 179.54(11) ?
O003 C007 Mo01 . . 179.24(15) ?
O004 C008 Mo01 . . 179.95(15) ?
O005 C009 Mo01 . 7_575 179.20(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo01 C006 . 2.0662(13) ?
Mo01 C006 7_575 2.0662(13) ?
Mo01 C007 . 2.0706(16) ?
Mo01 C008 . 2.0641(17) ?
Mo01 C009 . 2.0673(13) ?
Mo01 C009 7_575 2.0673(13) ?
O002 C006 . 1.1366(15) ?
O003 C007 . 1.134(2) ?
O004 C008 . 1.135(2) ?
O005 C009 . 1.1374(15) ?
