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_2021029
_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_sum            'Cl4 Zr'
_chemical_formula_weight         233.02
_chemical_name_common            ZrCl4
_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                   6.2389(8)
_cell_length_b                   7.3667(10)
_cell_length_c                   11.9735(16)
_cell_measurement_reflns_used    2383
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      28.3731
_cell_measurement_theta_min      2.7650
_cell_volume                     550.30(13)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
BIS (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
shelXle (H\"ubschle <i>et al.</i>,  2011)
;
_computing_publication_material
;
APEX3 (Bruker, 2016)
;
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      200.(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       '\f and \w scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0366
_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            5292
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'sealed tube'
_diffrn_source_type              'Siemens KFFMo2K-90'
_exptl_absorpt_coefficient_mu    3.767
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    2.813
_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         2.113
_refine_diff_density_min         -0.543
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 386 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.18(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0551P)^2^+0.3988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                864
_reflns_number_total             934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3045sup1.cif
_cod_data_source_block           SMB_ZrCl4_b_200K
_cod_database_code               2021029
_publcif_datablock.id            {d0b15cb4-f480-4a21-830d-047a4a7858b1}
_shelx_res_checksum              8413
_shelx_hkl_checksum              9043
_cod_database_fobs_code 2021029