Cadmium(II) complexes containing N,N´-dimethylvioluric acid as ligand or counteranion: Synthesis, characterization, crystal structures and DFT study
Frontera, Antonio; Banik, Rupak; Roy, Subhadip; Bauza, Antonio; Das, Subrata; RSC Adv.  (2015) –; doi:10.1039/C4RA10251G

data_7219220
_publ_section_title
;
 Cadmium(II) complexes containing N,N&#x00B4;-dimethylvioluric acid as
 ligand or counteranion: Synthesis, characterization, crystal structures
 and DFT study
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10251G
_journal_year                    2015
_chemical_formula_moiety         'C26 H24 Cd N10 O8'
_chemical_formula_sum            'C26 H28 Cd N10 O10'
_chemical_formula_weight         752.98
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2014-11-27
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.10.24 svn.r3046 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.5068(12)
_cell_length_b                   27.5068(12)
_cell_length_c                   24.343(2)
_cell_measurement_reflns_used    30542
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.496
_cell_measurement_theta_min      2.392
_cell_volume                     15950.9(16)
_computing_data_collection       'Bruker Smart Apex II'
_computing_data_reduction        'Bruker SAINT (1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w scans and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            153107
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.060
_diffrn_reflns_theta_min         2.392
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       needle
_exptl_crystal_F_000             6876
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.121
_platon_squeeze_details
;
TITL
CELL   27.5068   27.5068   24.3430     90.00     90.00    120.00
SPGR R-3c
C101 1.000 1.003 0.977 !       1.14 eA-3
C102 0.827 1.000 0.251 !       1.10 eA-3
Q103 0.586 1.000 0.250 !       0.81 eA-3
C104 1.000 1.000 0.250 !       0.76 eA-3
C105 1.001 1.003 0.421 !       0.70 eA-3
C106 1.000 1.002 0.875 !       0.63 eA-3
;
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         5189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0401P)^2^+22.2317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3565
_reflns_number_total             5189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ra10251g2.cif
_cod_data_source_block           r10_sq
_cod_original_cell_volume        15950.9(19)
_cod_database_code               7219220
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.711
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.071) H5A(0.132) H5B(0.132) H5C(0.132) H6A(0.128) H6B(0.128)
 H6C(0.128) H8(0.074) H9(0.085) H10(0.089) H11(0.081) H13(0.071)
 Fixed X: H3(0.5646) H5A(0.8334) H5B(0.7781) H5C(0.7753) H6A(0.762)
 H6B(0.8274) H6C(0.7946) H8(0.633301) H9(0.5449) H10(0.4693) H11(0.4788)
 H13(0.661701)
 Fixed Y: Cd1(0.6667) H3(0.5778) H5A(0.527801) H5B(0.4713) H5C(0.5192)
 H6A(0.468201) H6B(0.504499) H6C(0.527801) H8(0.5992) H9(0.567101) H10(0.542)
 H11(0.5461) H13(0.6127)
 Fixed Z: Cd1(0.416699) H3(0.5315) H5A(0.434699) H5B(0.4221) H5C(0.4542)
 H6A(0.222) H6B(0.228101) H6C(0.194901) H8(0.3349) H9(0.2998) H10(0.3566)
 H11(0.451) H13(0.528701)
;
_shelx_res_checksum              11959
_shelx_hkl_checksum              72888
_shelx_fab_checksum              27546
_olex2_submission_special_instructions 'No special instructions were received'