#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/01/4300112.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300112
loop_
_publ_author_name
'Xiaobing Xie'
'Timothy Hughbanks'
_publ_section_title
;
Reduced Zirconium Halide Clusters in Aqueous Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              555
_journal_page_last               561
_journal_paper_doi               10.1021/ic9908423
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Cl18 H53 Mn O24 Zr6'
_chemical_formula_weight         1677.78
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.029(3)
_cell_length_b                   14.029(3)
_cell_length_c                   14.029(3)
_cell_measurement_temperature    213(2)
_cell_volume                     2761.1(10)
_computing_cell_refinement       'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4194
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   Multiscan
_exptl_crystal_colour            Dark_green
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00046(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.195
_refine_ls_goodness_of_fit_obs   1.262
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.321
_refine_ls_restrained_S_obs      1.262
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_obs          0.0278
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0305P)²+4.8982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0825
_refine_ls_wR_factor_obs         0.0692
_reflns_number_observed          288
_reflns_number_total             369
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+4.8982P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+4.8982P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'H53 Cl18 Mn O24 Zr6'
_cod_database_code               4300112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr 0.0000 0.0000 0.17207(6) 0.0172(3) Uani 1 d S .
Mn1 Mn 0.0000 0.0000 0.0000 0.0156(6) Uani 1 d S .
Cl2 Cl 0.0000 0.0000 0.36289(15) 0.0345(5) Uani 1 d S .
Cl1 Cl 0.18373(7) 0.0000 0.18373(7) 0.0264(4) Uani 1 d S .
O1 O 0.1612(2) 0.1612(2) 0.3977(4) 0.096(2) Uani 1 d S .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mn1 Zr1 Cl1 93.63(3) . 9 ?
Mn1 Zr1 Cl1 93.63(3) . . ?
Cl1 Zr1 Cl1 89.770(4) 9 . ?
Mn1 Zr1 Cl1 93.63(3) . 58 ?
Cl1 Zr1 Cl1 172.74(6) 9 58 ?
Cl1 Zr1 Cl1 89.770(4) . 58 ?
Mn1 Zr1 Cl1 93.63(3) . 2 ?
Cl1 Zr1 Cl1 89.770(4) 9 2 ?
Cl1 Zr1 Cl1 172.74(6) . 2 ?
Cl1 Zr1 Cl1 89.770(4) 58 2 ?
Mn1 Zr1 Cl2 180.0 . . ?
Cl1 Zr1 Cl2 86.37(3) 9 . ?
Cl1 Zr1 Cl2 86.37(3) . . ?
Cl1 Zr1 Cl2 86.37(3) 58 . ?
Cl1 Zr1 Cl2 86.37(3) 2 . ?
Mn1 Zr1 Zr1 45.0 . 53 ?
Cl1 Zr1 Zr1 92.57(2) 9 53 ?
Cl1 Zr1 Zr1 138.63(3) . 53 ?
Cl1 Zr1 Zr1 92.57(2) 58 53 ?
Cl1 Zr1 Zr1 48.63(3) 2 53 ?
Cl2 Zr1 Zr1 135.0 . 53 ?
Mn1 Zr1 Zr1 45.0 . 57 ?
Cl1 Zr1 Zr1 138.63(3) 9 57 ?
Cl1 Zr1 Zr1 92.57(2) . 57 ?
Cl1 Zr1 Zr1 48.63(3) 58 57 ?
Cl1 Zr1 Zr1 92.57(2) 2 57 ?
Cl2 Zr1 Zr1 135.0 . 57 ?
Zr1 Zr1 Zr1 60.0 53 57 ?
Mn1 Zr1 Zr1 45.0 . 5 ?
Cl1 Zr1 Zr1 92.57(2) 9 5 ?
Cl1 Zr1 Zr1 48.63(3) . 5 ?
Cl1 Zr1 Zr1 92.57(2) 58 5 ?
Cl1 Zr1 Zr1 138.63(3) 2 5 ?
Cl2 Zr1 Zr1 135.0 . 5 ?
Zr1 Zr1 Zr1 90.0 53 5 ?
Zr1 Zr1 Zr1 60.0 57 5 ?
Mn1 Zr1 Zr1 45.0 . 9 ?
Cl1 Zr1 Zr1 48.63(3) 9 9 ?
Cl1 Zr1 Zr1 92.57(2) . 9 ?
Cl1 Zr1 Zr1 138.63(3) 58 9 ?
Cl1 Zr1 Zr1 92.57(2) 2 9 ?
Cl2 Zr1 Zr1 135.0 . 9 ?
Zr1 Zr1 Zr1 60.0 53 9 ?
Zr1 Zr1 Zr1 90.0 57 9 ?
Zr1 Zr1 Zr1 60.0 5 9 ?
Zr1 Mn1 Zr1 90.0 . 57 ?
Zr1 Mn1 Zr1 180.0 . 49 ?
Zr1 Mn1 Zr1 90.0 57 49 ?
Zr1 Mn1 Zr1 90.0 . 5 ?
Zr1 Mn1 Zr1 90.0 57 5 ?
Zr1 Mn1 Zr1 90.0 49 5 ?
Zr1 Mn1 Zr1 90.0 . 53 ?
Zr1 Mn1 Zr1 90.0 57 53 ?
Zr1 Mn1 Zr1 90.0 49 53 ?
Zr1 Mn1 Zr1 180.0 5 53 ?
Zr1 Mn1 Zr1 90.0 . 9 ?
Zr1 Mn1 Zr1 180.0 57 9 ?
Zr1 Mn1 Zr1 90.0 49 9 ?
Zr1 Mn1 Zr1 90.0 5 9 ?
Zr1 Mn1 Zr1 90.0 53 9 ?
Zr1 Cl2 O1 98.67(11) . . ?
Zr1 Cl1 Zr1 82.74(6) 5 . ?
O1 O1 O1 116.98(11) 77 81 ?
O1 O1 O1 107.48(12) 77 50_556 ?
O1 O1 O1 107.48(12) 81 50_556 ?
O1 O1 Cl2 112.2(2) 77 . ?
O1 O1 Cl2 112.2(2) 81 . ?
O1 O1 Cl2 98.67(11) 50_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Mn1 2.4140(9) . ?
Zr1 Cl1 2.5827(12) 9 ?
Zr1 Cl1 2.5827(12) . ?
Zr1 Cl1 2.5827(12) 58 ?
Zr1 Cl1 2.5827(12) 2 ?
Zr1 Cl2 2.677(2) . ?
Zr1 Zr1 3.4139(13) 53 ?
Zr1 Zr1 3.4139(13) 57 ?
Zr1 Zr1 3.4139(13) 5 ?
Zr1 Zr1 3.4139(13) 9 ?
Mn1 Zr1 2.4140(9) 57 ?
Mn1 Zr1 2.4140(9) 49 ?
Mn1 Zr1 2.4140(9) 5 ?
Mn1 Zr1 2.4140(9) 53 ?
Mn1 Zr1 2.4140(9) 9 ?
Cl2 O1 3.236(5) . ?
Cl1 Zr1 2.5827(12) 5 ?
O1 O1 2.751(6) 77 ?
O1 O1 2.751(6) 81 ?
O1 O1 2.871(11) 50_556 ?
