Bis(tetraphenylarsonium) hexachloridozirconate(IV) acetonitrile tetrasolvate
Borjas, Rosendo; Mariappan Balasekaran, Samundeeswari; Poineau, Frederic; IUCrData 3 (2018) x180528–; doi:10.1107/S241431461800528X

data_1549356
_publ_section_title
;
 Bis(tetraphenylarsonium) hexachloridozirconate(IV) acetonitrile
 tetrasolvate
;
_journal_coeditor_code           WM4070
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x180528
_journal_paper_doi               10.1107/S241431461800528X
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '(C24 H20 As)2 [Zr Cl6], 4C2 H3 N'
_chemical_formula_moiety         '2(C24 H20 As +), Cl6 Zr 2-, 4(C2 H3 N)'
_chemical_formula_sum            'C56 H52 As2 Cl6 N4 Zr'
_chemical_formula_weight         1234.77
_chemical_name_common            (AsPh4)2ZrCl6
_chemical_name_systematic
;
Bis(tetraphenylarsonium) hexachloridozirconate(IV) acetonitrile tetrasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.8490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6505(7)
_cell_length_b                   19.3780(13)
_cell_length_c                   15.1026(10)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      30.4811
_cell_measurement_theta_min      2.3755
_cell_volume                     2797.8(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45888
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker 2015)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.8047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                6236
_reflns_number_total             8589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4070sup1.cif
_cod_data_source_block           I
_cod_database_code               1549356
_shelx_hkl_checksum              38775
_shelx_res_checksum              15302
_cod_database_fobs_code 1549356