Sonochemical synthesis and crystal structure of dimethylammonium bis[3-carboxy-2-(dimethylamino)propanoato-κ^2^<i>N</i>,<i>O</i>^1^]chloridochromium(II) monohydrate
Saidi, Meriem; Giorgi, Michel; Boukli-hacene, Leila; Acta Crystallographica Section E 75 (2019) 604–606; doi:10.1107/S2056989019004717

data_2242896
_publ_section_title
;
 Sonochemical synthesis and crystal structure of dimethylammonium
 bis[3-carboxy-2-(dimethylamino)propanoato-\k^2^<i>N</i>,<i>O</i>^1^]chloridochromium(II)
 monohydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              604
_journal_page_last               606
_journal_paper_doi               10.1107/S2056989019004717
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_iupac          '(C2 H8 N) [Cr (C6 H10 N O4)2 Cl], H2 O'
_chemical_formula_moiety         'C2 H8 N +, C12 H20 Cr Cl N2 O8 -, H2 O'
_chemical_formula_sum            'C14 H30 Cl Cr N3 O9'
_chemical_formula_weight         471.86
_chemical_name_systematic
;
Dimethylammonium
bis[3-carboxy-2-(dimethylamino)propanoato-\k^2^<i>N</i>,<i>O</i>^1^]\
chloridochromium(II) monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 93.339(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2246(2)
_cell_length_b                   15.1419(4)
_cell_length_c                   8.6851(2)
_cell_measurement_reflns_used    7960
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.79
_cell_measurement_theta_min      5.36
_cell_volume                     1079.77(5)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008) and PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009), PLATON (Spek,
2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11333
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.972
_diffrn_reflns_theta_min         5.101
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.941
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.363
_refine_ls_abs_structure_details
;
Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.422(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3930
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0525
_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^)+(0.1071P)^2^+0.4201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                3864
_reflns_number_total             3930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5493sup1.cif
_cod_data_source_block           I
_cod_database_code               2242896
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.717
_shelx_hkl_checksum              73991
_shelx_res_checksum              74807
_cod_database_fobs_code 2242896