Crystal structure of [Ni(OH2)6]Cl2·(18-crown-6)2·2H2O
Brannon, Jacob P.; Liang, Kevin; Stieber, S. Chantal E.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1190–1193; doi:10.1107/S2056989024010041

data_1572953
_publ_section_title
;
 Crystal structure of [Ni(OH2)6]Cl2&#x00B7;(18-crown-6)2&#x00B7;2H2O
;
_journal_coeditor_code           OI2011
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1190
_journal_page_last               1193
_journal_paper_doi               10.1107/S2056989024010041
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ni (H2 O1)6] Cl2, 2C12 H24 O6, 2H2 O'
_chemical_formula_moiety         'H12 Ni O6 2+, 2(Cl -), 2(C12 H24 O6), 2(H2 O)'
_chemical_formula_sum            'C12 H32 Cl Ni0.5 O10'
_chemical_formula_weight         401.18
_chemical_name_systematic
'Hexaaquanickel(II) dichloride--1,4,7,10,13,16-hexaoxacyclooctadecane--water (1/2/2)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                77.2880(10)
_cell_angle_beta                 77.6490(10)
_cell_angle_gamma                75.4000(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6472(2)
_cell_length_b                   10.4180(3)
_cell_length_c                   12.7214(3)
_cell_measurement_reflns_used    401129
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      61.82
_cell_measurement_theta_min      3.33
_cell_volume                     943.16(4)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX4 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      104.95
_diffrn_detector                 'area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Ventrue Kappa'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57779
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.792
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al. 2015)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       Prism
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0229P)^2^+0.4776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                4021
_reflns_number_total             4152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oi2011.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1572953.cif.'
_cod_original_formula_sum        'C12 H32 Cl Ni0.50 O10'
_cod_database_code               1572953
_shelx_hkl_checksum              20232
_shelx_res_checksum              1569