Poly[bis(O-ethylhydroxylaminium) [di-μ-chlorido-dichloridocadmate(II)]]
Tong, Yu-Qiao; Lei, Zi-Qiong; Huang, Bo; IUCrData 8 (2023) x230898–; doi:10.1107/S2414314623008982

data_1570157
_publ_section_title
;
 Poly[bis(O-ethylhydroxylaminium) [di-\m-chlorido-dichloridocadmate(II)]]
;
_journal_coeditor_code           WM4199
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x230898
_journal_paper_doi               10.1107/S2414314623008982
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '(C2 H8 N O)2 [Cd Cl4]'
_chemical_formula_moiety         '2(C2 H8 N O +), Cd Cl4 2-'
_chemical_formula_sum            'C4 H16 Cd Cl4 N2 O2'
_chemical_formula_weight         378.39
_chemical_name_systematic
;
Poly[bis(<i>O</i>-ethylhydroxylaminium) [di-\m-chlorido-dichloridocadmate(II)]]
;
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7058(8)
_cell_length_b                   7.2365(5)
_cell_length_c                   7.6864(5)
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.33
_cell_volume                     647.08(8)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Oxford Diffraction, Xcalibur, Eos, Gemini CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6115
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.390
_diffrn_reflns_theta_min         3.315
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0147P)^2^+0.3935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                1401
_reflns_number_total             1462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4199.cif
_cod_data_source_block           I
_cod_database_code               1570157
_shelx_hkl_checksum              87772
_shelx_res_checksum              293