Synthesis and crystal structure of a heterobimetallic cadmium‒sodium complex of 1,3,5-triazine-2,4,6-trione, [CdNa~2~(C~3~H~2~N~3~O~3~)~4~(H~2~O)~8~]
Divya, R.; Bijini, B. R.; Dhanya, V. S.; Babu, K. Rajendra; Sithambaresan, M.; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021008148

data_2243899
_publ_section_title
;
 Synthesis and crystal structure of a heterobimetallic cadmium--sodium
 complex of 1,3,5-triazine-2,4,6-trione,
 [CdNa~2~(C~3~H~2~N~3~O~3~)~4~(H~2~O)~8~]
;
_journal_coeditor_code           JY2009
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021008148
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cd Na2 (C3 H2 N3 O3)4 (H2 O)8]'
_chemical_formula_sum            'C12 H24 Cd N12 Na2 O20'
_chemical_formula_weight         814.81
_chemical_name_systematic
\m-Aqua-1:2\k^2^<i>O</i>:<i>O</i>-heptaaqua-1\k^3^<i>O</i>,2\k^2^<i>O</i>,3\k^2^<i>O</i>-bis(\m-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olato)-1:2\k^2^<i>O</i>^2^:<i>N</i>^1^;2:3\k^2^<i>N</i>^1^:<i>O</i>^2^-bis(4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olato)-1\k<i>O</i>^2^,3\k<i>O</i>^2^-2-cadmium-1,3-disodium
_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   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                101.0230(10)
_cell_angle_beta                 90.4680(10)
_cell_angle_gamma                97.2330(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0501(3)
_cell_length_b                   10.0314(5)
_cell_length_c                   19.5058(9)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      3.06
_cell_volume                     1342.53(11)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3(Bruker, 2016)
;
_computing_data_reduction
;
SAINT andXPREP (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP3- for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2010)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX3 CMOS'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52745
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.172
_diffrn_reflns_theta_min         3.194
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       Block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0277P)^2^+0.9925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                5460
_reflns_number_total             5912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2009sup1.cif
_cod_data_source_block           I
_cod_database_code               2243899
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              60067
_shelx_res_checksum              41731
_cod_database_fobs_code 2243899