<i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)cadium(II)]-μ-4,4'-ethylenedibenzoato] <i>N</i>,<i>N</i>-dimethylformamide hemisolvate]
Li, Ya-Ping; Sun, Da-Jun; Zang, Hu; Han, Li-Ying; Acta Crystallographica Section E 65 (2009) m876–; doi:10.1107/S1600536809024714

data_2222580
_publ_section_title
;<i>catena</i>-Poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)cadium(II)]-\m-4,4'-ethylenedibenzoato]
 <i>N</i>,<i>N</i>-dimethylformamide hemisolvate]
;
_journal_coeditor_code           BT2984
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m876
_journal_paper_doi               10.1107/S1600536809024714
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cd (C16 H10 O4) (C14 H8 N4) (H2 O)], 0.5C3 H7 NO'
_chemical_formula_moiety         'C30 H20 Cd N4 O5, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C31.5 H23.5 Cd N4.5 O5.5'
_chemical_formula_weight         665.45
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(pyrazino[2,3-
<i>f</i>][1,10]phenanthroline)cadium(II)]-\m-4,4'-ethylenedibenzoato]
<i>N</i>,<i>N</i>-dimethylformamide hemisolvate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.654(3)
_cell_angle_beta                 69.154(4)
_cell_angle_gamma                84.027(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4348(5)
_cell_length_b                   11.5167(4)
_cell_length_c                   11.7530(5)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      3.08
_cell_volume                     1435.97(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg; 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14619
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         4.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0206P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                3930
_reflns_number_total             5828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2984.cif
_cod_data_source_block           I
_cod_original_cell_volume        1435.97(10)
_cod_original_formula_sum        'C31.5 H23.5 Cd1 N4.5 O5.5'
_cod_database_code               2222580
_cod_database_fobs_code          2222580