Poly[bis[8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato]cadmium]
Gao, Jun; Gao, Jing; Pei, Bo; Huang, Jing; Acta Crystallographica Section E 66 (2010) m1492–; doi:10.1107/S1600536810043291

data_2227576
_publ_section_title
;
 Poly[bis[8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-<i>d</i>]pyrimidine-6-carboxylato]cadmium]
;
_journal_coeditor_code           HB5694
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1492
_journal_paper_doi               10.1107/S1600536810043291
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C14 H16 N5 O3)2]'
_chemical_formula_moiety         'C28 H32 Cd N10 O6'
_chemical_formula_sum            'C28 H32 Cd N10 O6'
_chemical_formula_weight         717.04
_chemical_name_systematic
;
Poly[bis[8-ethyl-5-oxo-2-(piperazin-1-yl)-5,8-dihydropyrido[2,3-
<i>d</i>]pyrimidine-6-carboxylato]cadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.133(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.565(3)
_cell_length_b                   7.4989(10)
_cell_length_c                   18.719(3)
_cell_measurement_reflns_used    2029
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.63
_cell_volume                     2738.0(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9547
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.522
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0343P)^2^+1.6146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2733
_reflns_number_total             3341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5694.cif
_cod_data_source_block           I
_cod_original_cell_volume        2738.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227576
_cod_database_fobs_code          2227576