Crystal structure of aqua-1κ<i>O</i>-{μ-2-[(2-hydroxyethyl)methylamino]ethanolato-2:1κ^4^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^:<i>O</i>^1^}[μ-2,2'-(methylimino)diethanolato-1:2κ^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>]dithiocyanato-1κ<i>N</i>,2κ<i>N</i>-chromium(III)copper(II)
Rusanova, Julia A.; Semenaka, Valentina V.; Dyakonenko, Viktoriya V.; Shishkin, Oleg V.; Acta Crystallographica Section E 71 (2015) 1077–1080; doi:10.1107/S2056989015015601

data_2241043
_publ_section_title
;
 Crystal structure of
 aqua-1\k<i>O</i>-{\m-2-[(2-hydroxyethyl)methylamino]ethanolato-2:1\k^4^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^:<i>O</i>^1^}[\m-2,2'-(methylimino)diethanolato-1:2\k^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>]dithiocyanato-1\k<i>N</i>,2\k<i>N</i>-chromium(III)copper(II)
;
_journal_coeditor_code           LH5774
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1077
_journal_page_last               1080
_journal_paper_doi               10.1107/S2056989015015601
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cr Cu  (C5 H11 N O2) (C5 H12 N O2) (N C S)2 (H2 O)]'
_chemical_formula_moiety         'C12 H25 Cr Cu N4 O5 S2'
_chemical_formula_sum            'C12 H25 Cr Cu N4 O5 S2'
_chemical_formula_weight         485.02
_chemical_name_systematic
Aqua-1\k<i>O</i>-{\m-2-[(2-hydroxyethyl)methylamino]ethanolato-2:1\k^4^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^:<i>O</i>^1^}[\m-2,2'-(methylimino)diethanolato-1:2\k^4^<i>O</i>,<i>N</i>,<i>O</i>':<i>O</i>]dithiocyanato-1\k<i>N</i>,2\k<i>N</i>-chromium(III)copper(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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.571(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.570(3)
_cell_length_b                   14.543(4)
_cell_length_c                   13.940(3)
_cell_measurement_reflns_used    6922
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      3.2
_cell_volume                     2064.2(9)
_computing_cell_refinement
;
CrysAlis RED (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis CCD (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis CCD (Agilent, 2011)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Agilent Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3596
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         3.342
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Agilent, 2011)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+5.4768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                3173
_reflns_number_total             3596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5774sup1.cf
_cod_data_source_block           I
_cod_database_code               2241043
_cod_database_fobs_code          2241043
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.716
_shelx_hkl_checksum              88892
_shelx_res_checksum              72493