Crystal structure of cyclo[hexaqua-bis[1-[(2-ethyl-1H-imidazol-1-yl) methyl]-1H-benzotriazole-κ2 N:N′]-bis(sulfato-κ1 O)dicadmium(II)] monohydrate, C24H42Cd2N10O16S2
Wang, Xia; Li, Han-Bing; Cheng, Di; Zhang, Shu-Ling; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 177–178; doi:10.1515/ncrs-2017-0140

data_8106090
_publ_section_title
;
 Crystal structure of cyclo[hexaqua-bis[1-[(2-ethyl-1H-imidazol-1-yl)
 methyl]-1H-benzotriazole-\k2 N:N&#x2032;]-bis(sulfato-\k1
 O)dicadmium(II)] monohydrate, C24H42Cd2N10O16S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              177
_journal_page_last               178
_journal_paper_doi               10.1515/ncrs-2017-0140
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C24 H38 Cd2 N10 O14 S2, 2(H2 O)'
_chemical_formula_sum            'C24 H42 Cd2 N10 O16 S2'
_chemical_formula_weight         1015.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.879(6)
_cell_angle_beta                 100.039(6)
_cell_angle_gamma                104.567(5)
_cell_formula_units_Z            1
_cell_length_a                   8.2977(5)
_cell_length_b                   10.2955(6)
_cell_length_c                   12.0979(9)
_cell_measurement_reflns_used    4880
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.3146
_cell_measurement_theta_min      3.1682
_cell_volume                     940.31(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -20.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  -99.0000    0.0000 43

  2 omega  -82.00  -50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  162.0000 -140.0000 32

  3 omega  -91.00  -51.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2104  162.0000   39.0000 40

  4 omega  -52.00   17.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -37.0000    0.0000 69

  5 omega   -7.00   50.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448  -99.0000 -120.0000 57

  6 omega  -39.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448    0.0000 -150.0000 123

  7 omega  -24.00   52.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.9448   19.0000    0.0000 76
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0187093000
_diffrn_orient_matrix_UB_12      0.0197865000
_diffrn_orient_matrix_UB_13      0.0555087000
_diffrn_orient_matrix_UB_21      0.0886978000
_diffrn_orient_matrix_UB_22      0.0348871000
_diffrn_orient_matrix_UB_23      0.0265481000
_diffrn_orient_matrix_UB_31      -0.0101475000
_diffrn_orient_matrix_UB_32      0.0628543000
_diffrn_orient_matrix_UB_33      -0.0101836000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7804
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                3486
_reflns_number_total             3844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0140_suppl.cif
_cod_data_source_block           wx2
_cod_original_cell_volume        940.32(11)
_cod_database_code               8106090
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32