The supramolecular structure of a cadmium complex with the new functionalized terpyridine ligand 4'-[4-(pyrimidin-5-yl)phenyl]-2,2':6',2''-terpyridine (<i>L</i>1): aqua(<i>L</i>1-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')(nitrato-κ^2^<i>O</i>,<i>O</i>')(nitrato-κ<i>O</i>)cadmium(II) dihydrate
Granifo, Juan; Gaviño, Rubén; Freire, Eleonora; Baggio, Ricardo; Acta Crystallographica Section C 69 (2013) 822–825; doi:10.1107/S0108270113017356

data_2019113
_publ_section_title
;
 The supramolecular structure of a cadmium complex with the new
 functionalized terpyridine ligand
 4'-[4-(pyrimidin-5-yl)phenyl]-2,2':6',2''-terpyridine (<i>L</i>1):
 aqua(<i>L</i>1-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')(nitrato-\k^2^<i>O</i>,<i>O</i>')(nitrato-\k<i>O</i>)cadmium(II)
 dihydrate
;
_journal_coeditor_code           YF3039
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              822
_journal_page_last               825
_journal_paper_doi               10.1107/S0108270113017356
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (N O3)2 (C25 H17 N5) (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C25 H19 Cd N7 O7, 2(H2 O)'
_chemical_formula_sum            'C25 H23 Cd N7 O9'
_chemical_formula_weight         677.90
_chemical_name_systematic
'Aqua(nitrato-\k^2^<i>O</i>,<i>O</i>')(nitrato-\k<i>O</i>){4'-[4-(pyrimidin-5-yl)phenyl]-2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}cadmium(II) dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.281(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9422(4)
_cell_length_b                   22.0793(11)
_cell_length_c                   15.5923(7)
_cell_measurement_temperature    294(2)
_cell_volume                     2717.8(2)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area-detector'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14498
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.559
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0478P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                3447
_reflns_number_total             6278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019113
_cod_database_fobs_code          2019113