#------------------------------------------------------------------------------
#$Date: 2022-07-23 07:19:31 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567360.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_1567360
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
_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 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6485)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.78656(17)
_cell_length_b                   11.26190(12)
_cell_length_c                   6.37330(7)
_cell_measurement_reflns_used    2554
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.0230
_cell_measurement_theta_min      2.1730
_cell_volume                     845.986(18)
_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 0.9661
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61988
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0110
_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            17206
_diffrn_reflns_theta_full        21.8346
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         3.01
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    6.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48781
_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    2.073
_exptl_crystal_description       block
_exptl_crystal_F_000             459.440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.2162
_refine_diff_density_min         -0.5734
_refine_ls_extinction_coef       0.018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9550
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9550
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          -0.0021
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0733P)²+1.8694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                1362
_reflns_number_total             1424
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            lt5050.cif
_cod_data_source_block           MoC6O6_20001_solution_henke_nosphera2
_cod_database_code               1567360
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 0.37371(3) 0.75 0.43732(6) 0.00891(16) Uani 1.000000
O O002 0.53542(16) 0.95012(16) 0.2434(3) 0.0322(4) Uani 1.000000
O O003 0.5213(2) 0.75 0.8594(4) 0.0324(6) Uani 1.000000
O O004 0.2241(2) 0.75 0.0192(4) 0.0345(6) Uani 1.000000
O O005 0.21588(17) 0.54698(17) 0.6326(3) 0.0339(4) Uani 1.000000
C C006 0.47768(19) 0.8793(2) 0.3114(3) 0.0224(4) Uani 1.000000
C C007 0.4696(3) 0.75 0.7088(5) 0.0231(6) Uani 1.000000
C C008 0.2772(3) 0.75 0.1679(5) 0.0227(6) Uani 1.000000
C C009 0.2713(2) 0.6193(2) 0.5639(3) 0.0228(4) Uani 1.000000
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560
custom 0.00230 0.00120
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Mo 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400 61.65840 4.38750
custom -11.42840 3.71490
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080
custom 0.00830 0.00450
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
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 . 89.64(12) ?
C007 Mo01 C006 . . 90.05(9) ?
C007 Mo01 C006 . 7_575 90.05(9) ?
C008 Mo01 C006 . . 90.22(9) ?
C008 Mo01 C006 . 7_575 90.22(9) ?
C008 Mo01 C007 . . 179.62(12) ?
C009 Mo01 C006 7_575 . 89.81(9) ?
C009 Mo01 C006 7_575 7_575 179.33(9) ?
C009 Mo01 C006 . 7_575 89.81(9) ?
C009 Mo01 C006 . . 179.33(9) ?
C009 Mo01 C007 . . 89.57(9) ?
C009 Mo01 C007 7_575 . 89.57(9) ?
C009 Mo01 C008 7_575 . 90.16(9) ?
C009 Mo01 C008 . . 90.16(9) ?
C009 Mo01 C009 7_575 . 90.75(13) ?
O002 C006 Mo01 . . 179.5(2) ?
O003 C007 Mo01 . . 179.3(3) ?
O004 C008 Mo01 . . 179.9(3) ?
O005 C009 Mo01 . 7_575 179.3(2) ?
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 . 2.065(2) ?
Mo01 C006 7_575 2.065(2) ?
Mo01 C007 . 2.067(3) ?
Mo01 C008 . 2.060(3) ?
Mo01 C009 . 2.067(2) ?
Mo01 C009 7_575 2.067(2) ?
O002 C006 . 1.135(3) ?
O003 C007 . 1.137(4) ?
O004 C008 . 1.136(4) ?
O005 C009 . 1.132(3) ?
