Zirconium tetrachloride revisited
Borjas Nevarez, Rosendo; Balasekaran, Samundeeswari Mariappan; Kim, Eunja; Weck, Philippe; Poineau, Frederic; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S205322961800219X

data_2021031
_publ_section_title
;
 Zirconium tetrachloride revisited
;
_journal_coeditor_code           YO3045
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_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         'Cl4 Zr'
_chemical_formula_sum            'Cl4 Zr'
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_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'
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_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
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_cell_angle_alpha                90
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_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      24.4776
_cell_measurement_theta_min      2.7516
_cell_volume                     558.0(14)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
BIS (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
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_computing_molecular_graphics
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shelXle (H\"ubschle <i>et al.</i>,  2011)
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APEX3 (Bruker, 2016)
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
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_diffrn_source                   'sealed tube'
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    2.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular box'
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Flack <i>x</i> determined using 284 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         949
_refine_ls_number_restraints     1
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_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/[\s^2^(Fo^2^)+(0.0788P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                737
_reflns_number_total             949
_reflns_threshold_expression     'I > 2\s(I)'
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;<span class="funder"><span class="fundref-name" 
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