Crystal structure of di-μ-chlorido-bis[dichlorido(<small>L</small>-histidinium-κ<i>O</i>)cadmium(II)]
Mohamedi, Nacira; Elleuch, Slim; Boufas, Sihem; Legouira, Messaoud; Djazi, Faiçal; Acta Crystallographica Section E 75 (2019) 823–825; doi:10.1107/S205698901900690X

data_2242941
_publ_section_title
;
 Crystal structure of
 di-\m-chlorido-bis[dichlorido(<small>L</small>-histidinium-\k<i>O</i>)cadmium(II)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              823
_journal_page_last               825
_journal_paper_doi               10.1107/S205698901900690X
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          '[Cd2 (C6 H9 N3 O2)2 Cl6]'
_chemical_formula_moiety         'C12 H20 Cd2 Cl6 N6 O4'
_chemical_formula_sum            'C12 H20 Cd2 Cl6 N6 O4'
_chemical_formula_weight         749.87
_chemical_name_systematic
;
Di-\m-chlorido-bis[dichlorido(<i>L</i>-histidinium-\k<i>O</i>)cadmium(II)]
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                108.502(2)
_cell_angle_beta                 97.499(2)
_cell_angle_gamma                94.512(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1540(6)
_cell_length_b                   8.2591(6)
_cell_length_c                   10.4459(8)
_cell_measurement_reflns_used    6833
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.62
_cell_volume                     575.54(8)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT(Nonius, 2002)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PARST (Nardelli, 1995)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7735
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.622
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.435
_refine_ls_abs_structure_details 'Flack & Bernardinelli (2000)'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4856
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                4799
_reflns_number_total             4856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7815sup1.cif
_cod_data_source_block           I
_cod_database_code               2242941
_cod_database_fobs_code 2242941