Crystal structure and Hirshfeld surface of a pentaaminecopper(II) complex with urea and chloride
Breen, Olivia D.; Keene, Tony D.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024004298

data_2023128
_publ_section_title
;
 Crystal structure and Hirshfeld surface of a pentaaminecopper(II) complex
 with urea and chloride
;
_journal_coeditor_code           OO2003
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024004298
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu (N H3)5] Cl2, C1 H4 N2 O1'
_chemical_formula_moiety         'H15 Cu N5 2+, 2(Cl -), C1 H4 N2 O1'
_chemical_formula_sum            'C H19 Cl2 Cu N7 O'
_chemical_formula_weight         279.67
_chemical_name_common            'pentaaminecopper(II) chloride urea'
_chemical_name_systematic
;
Pentaaminecopper(II) dichloride--urea (1/1)
;
_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
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.511(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2214(2)
_cell_length_b                   7.02300(10)
_cell_length_c                   13.0537(3)
_cell_measurement_reflns_used    8370
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.5890
_cell_measurement_theta_min      4.7490
_cell_volume                     1116.94(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)
;
_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>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12732
_diffrn_reflns_theta_full        66.567
_diffrn_reflns_theta_max         66.567
_diffrn_reflns_theta_min         4.773
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.799
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0515P)^2^+1.0977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                1835
_reflns_number_total             1977
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oo2003.cif
_cod_data_source_block           I
_cod_database_code               2023128
_shelx_estimated_absorpt_t_min   0.143
_shelx_estimated_absorpt_t_max   0.492
_shelx_hkl_checksum              20653
_shelx_res_checksum              46771