Crystal structure of (6,6′-(((((2-aminoethyl)azanediyl)bis(ethane-2,1-diyl))bis(azanylylidene))bis(methanylylidene))bis(2,4-dichlorophenolato)-κ6 N,N′,N′′,N′′′,O,O′)cadmium(II) – ethanol – water (1/1/1), C22H28CdCl4N4O4
Ren, Zong-Li; Liu, Ling-Zhi; Zhang, Yang; Dong, Wen-Kui; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 783–785; doi:10.1515/ncrs-2017-0395

data_8106294
_publ_section_title
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 Crystal structure of
 (6,6&#x2032;-(((((2-aminoethyl)azanediyl)bis(ethane-2,1-diyl))bis(azanylylidene))bis(methanylylidene))bis(2,4-dichlorophenolato)-\k6
 N,N&#x2032;,N&#x2032;&#x2032;,N&#x2032;&#x2032;&#x2032;,O,O&#x2032;)cadmium(II)
 -- ethanol -- water (1/1/1), C22H28CdCl4N4O4
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_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              783
_journal_page_last               785
_journal_paper_doi               10.1515/ncrs-2017-0395
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C20 H20 Cd Cl4 N4 O2, C2 H6 O, H2 O'
_chemical_formula_sum            'C22 H28 Cd Cl4 N4 O4'
_chemical_formula_weight         666.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 102.367(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5053(5)
_cell_length_b                   13.0864(4)
_cell_length_c                   23.0284(9)
_cell_measurement_reflns_used    4479
_cell_measurement_temperature    290.7(2)
_cell_measurement_theta_max      69.6350
_cell_measurement_theta_min      4.3810
_cell_volume                     5447.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.7(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0293152000
_diffrn_orient_matrix_UB_12      0.1043806000
_diffrn_orient_matrix_UB_13      0.0257870000
_diffrn_orient_matrix_UB_21      -0.0757917000
_diffrn_orient_matrix_UB_22      0.0236952000
_diffrn_orient_matrix_UB_23      0.0144095000
_diffrn_orient_matrix_UB_31      0.0255867000
_diffrn_orient_matrix_UB_32      -0.0491939000
_diffrn_orient_matrix_UB_33      0.0617516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11751
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.571
_diffrn_reflns_theta_min         3.930
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_primary    'clear light yellow'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0780P)^2^+0.0193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4267
_reflns_number_total             5146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0395_suppl.cif
_cod_data_source_block           d417
_cod_original_cell_volume        5447.4(3)
_cod_database_code               8106294
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O4(H4C,H4D)
2.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C16(H16), C18(H18)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3A)
;
_shelx_res_checksum              83827
_shelx_hkl_checksum              80965
_olex2_submission_special_instructions 'No special instructions were received'