<i>catena</i>-Poly[[aqua(11-chloropyrido[2',3':2,3]pyrimidino[5,6-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^4^,<i>N</i>^5^)cadmium(II)]-μ-benzene-1,4-dicarboxylato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^]: an inclined interpenetrating (6,3) network
Kong, Zhi-Guo; Wang, Ming; Ma, Xiao-Yuan; Wang, Qing-Wei; Acta Crystallographica Section C 65 (2009) m472–m474; doi:10.1107/S0108270109045235

data_2017457
_publ_section_title
;<i>catena</i>-Poly[[aqua(11-chloropyrido[2',3':2,3]pyrimidino[5,6-<i>f</i>][1,10]phenanthroline-\k^2^<i>N</i>^4^,<i>N</i>^5^)cadmium(II)]-\m-benzene-1,4-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^]:
 an inclined interpenetrating (6,3) network
;
_journal_coeditor_code           SQ3222
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m472
_journal_page_last               m474
_journal_paper_doi               10.1107/S0108270109045235
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cd (C17 H8 Cl N5) (C8 H4 O4) (H2 O)]'
_chemical_formula_moiety         'C25 H14 Cd Cl N5 O5'
_chemical_formula_sum            'C25 H14 Cd Cl N5 O5'
_chemical_formula_weight         612.26
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua(11-chloropyrido[2',3':2,3]pyrimidino[5,6-
<i>f</i>][1,10]peneanthroline-\k^2^<i>N</i>^4^,<i>N</i>^5^)cadmium(II)]-
\m-benzene-1,4-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 98.956(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.412(3)
_cell_length_b                   14.466(3)
_cell_length_c                   15.411(4)
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      3.01
_cell_volume                     2292.9(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18357
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                3492
_reflns_number_total             5256
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3222.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017457
_cod_database_fobs_code          2017457