#------------------------------------------------------------------------------
#$Date: 2018-02-22 09:11:00 +0200 (Thu, 22 Feb 2018) $
#$Revision: 206576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/10/2021027.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_2021027
loop_
_publ_author_name
'Borjas Nevarez, Rosendo'
'Balasekaran, Samundeeswari Mariappan'
'Kim, Eunja'
'Weck, Philippe'
'Poineau, Frederic'
_publ_section_title
;
 Zirconium tetrachloride revisited
;
_journal_coeditor_code           YO3045
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961800219X
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Zr Cl4'
_chemical_formula_moiety         ZrCl4
_chemical_formula_sum            'Cl4 Zr'
_chemical_formula_weight         233.02
_chemical_name_common            'Zirconium tetrachloride'
_chemical_name_systematic
;
Zirconium tetrachloride
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2199(9)
_cell_length_b                   7.3301(10)
_cell_length_c                   11.9153(16)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.9442
_cell_measurement_theta_min      2.7788
_cell_volume                     543.25(13)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
BIS (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
shelXle (Hübschle et al.,  2011)
;
_computing_publication_material
;
APEX3 (Bruker, 2016)
;
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5240
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.42
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemens KFFMo2K-90'
_exptl_absorpt_coefficient_mu    3.816
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    2.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular box'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.075
_refine_diff_density_min         -0.533
_refine_ls_abs_structure_details
;
Flack x determined using 394 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.05(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         924
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0345
_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/[σ²(Fo²)+(0.0547P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                877
_reflns_number_total             924
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yo3045sup1.cif
_cod_data_source_block           SMB_ZrCl4_b_100K
_cod_database_code               2021027
_publcif_datablock.id            {3b5a1147-89c4-45b1-94e8-6d0946171556}
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-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_calc_flag
_atom_site_occupancy
Zr Zr1 0.42265(13) 0.33389(11) 0.49994(14) 0.0170(3) Uani d 1
Cl Cl1 0.5727(4) 0.1350(3) 0.6288(2) 0.0221(6) Uani d 1
Cl Cl2 0.0920(4) 0.3893(3) 0.61382(19) 0.0189(6) Uani d 1
Cl Cl3 0.2781(4) 0.1303(3) 0.3723(2) 0.0226(6) Uani d 1
Cl Cl4 0.7506(4) 0.3924(3) 0.38424(18) 0.0194(6) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl3 Zr1 Cl1 . . 100.75(9)
Cl3 Zr1 Cl2 . . 98.17(9)
Cl1 Zr1 Cl2 . . 94.25(10)
Cl3 Zr1 Cl4 . . 93.74(10)
Cl1 Zr1 Cl4 . . 98.34(9)
Cl2 Zr1 Cl4 . . 160.75(9)
Cl3 Zr1 Cl2 . 3_565 169.16(11)
Cl1 Zr1 Cl2 . 3_565 89.00(10)
Cl2 Zr1 Cl2 . 3_565 85.69(8)
Cl4 Zr1 Cl2 . 3_565 80.05(7)
Cl3 Zr1 Cl4 . 3_465 89.40(9)
Cl1 Zr1 Cl4 . 3_465 169.03(11)
Cl2 Zr1 Cl4 . 3_465 80.08(7)
Cl4 Zr1 Cl4 . 3_465 85.01(7)
Cl2 Zr1 Cl4 3_565 3_465 81.26(7)
Zr1 Cl2 Zr1 . 3_465 99.96(9)
Zr1 Cl4 Zr1 . 3_565 99.90(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zr1 Cl3 . 2.313(3)
Zr1 Cl1 . 2.314(3)
Zr1 Cl2 . 2.497(3)
Zr1 Cl4 . 2.499(2)
Zr1 Cl2 3_565 2.659(3)
Zr1 Cl4 3_465 2.659(2)
Cl2 Zr1 3_465 2.659(3)
Cl4 Zr1 3_565 2.659(2)

_cod_database_fobs_code 2021027
