Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-κ5 N,O,O′,O′′,O′′′)copper(II)
Fortis-Valera, Monserrat; Arroyo-Carmona, Rosa Elena; Pérez-Benítez, Aarón; Bernès, Sylvain; IUCrData 9 (2024) x240439–; doi:10.1107/S2414314624004395

data_1571706
_publ_section_title
;
 Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-\k5
 N,O,O&#x2032;,O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)copper(II)
;
_journal_coeditor_code           WM4213
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x240439
_journal_paper_doi               10.1107/S2414314624004395
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Cu (C8 H18 N O5) Cl]'
_chemical_formula_moiety         'C8 H18 Cl Cu N O5'
_chemical_formula_sum            'C8 H18 Cl Cu N O5'
_chemical_formula_weight         307.22
_chemical_melting_point          435
_chemical_name_systematic
Chlorido(2-{(2-hydroxyethyl)[tris(hydroxymethyl)methyl]amino}ethanolato-\k^5^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'',<i>O</i>''')copper(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 94.366(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2605(9)
_cell_length_b                   10.4221(14)
_cell_length_c                   14.668(2)
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      29.5682
_cell_measurement_theta_min      3.4034
_cell_volume                     1106.7(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
PublCif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      109(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5523
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.568
_diffrn_reflns_theta_min         3.403
_exptl_absorpt_coefficient_mu    2.220
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0646P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                2002
_reflns_number_total             2582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4213.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571706
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.916
_shelx_hkl_checksum              59595
_shelx_res_checksum              22516