Crystal structure of hydroxy scandium nitrate chloride
Sears, Jeremiah; Cramer, Roger; Boyle, Timothy; Acta Crystallographica Section E 75 (2019) 540–542; doi:10.1107/S2056989019003918

data_2242886
_publ_section_title
;
 Crystal structure of hydroxy scandium nitrate chloride
;
_journal_coeditor_code           HB4231
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              540
_journal_page_last               542
_journal_paper_doi               10.1107/S2056989019003918
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Sc2 (N O3)2 (O H)2 (H2 O)6] 2(Cl)'
_chemical_formula_moiety         'H14 N2 O14 Sc2 2+, 2(Cl -)'
_chemical_formula_sum            'Cl2 H14 N2 O14 Sc2'
_chemical_formula_weight         426.95
_chemical_name_systematic
;
Di-\m-hydroxido-bis[triaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')scandium(III)]
dichloride
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.904(2)
_cell_angle_beta                 110.125(2)
_cell_angle_gamma                102.329(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7221(3)
_cell_length_b                   7.6279(4)
_cell_length_c                   8.5181(4)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.44
_cell_measurement_theta_min      2.66
_cell_volume                     383.87(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.135
_diffrn_reflns_theta_min         2.658
_diffrn_source                   'fine--focus tube'
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.524
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         5393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0260P)^2^+0.0527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                4597
_reflns_number_total             5393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4231sup1.cif
_cod_data_source_block           I
_cod_database_code               2242886
_cod_database_fobs_code          2242886
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.771
_shelx_hkl_checksum              24944
_shelx_res_checksum              17778