<i>catena</i>-Poly[[bis(μ~3~-5-hydroxyisophthalato)bis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)dicadmium] dihydrate]
Zhao, Peng-Cheng; Acta Crystallographica Section E 68 (2012) m477–m478; doi:10.1107/S1600536812011695

data_2234153
_publ_section_title
;
 <i>catena</i>-Poly[[bis(\m~3~-5-hydroxyisophthalato)bis(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)dicadmium]
 dihydrate]
;
_journal_coeditor_code           DS2166
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m477
_journal_page_last               m478
_journal_paper_doi               10.1107/S1600536812011695
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C8 H4 O5)2 (C14 H8 N4)2], 2H2 O'
_chemical_formula_moiety         'C44 H24 Cd2 N8 O10, 2(H2 O)'
_chemical_formula_sum            'C44 H28 Cd2 N8 O12'
_chemical_formula_weight         1085.54
_chemical_name_systematic
;
i>catena</i>-Poly[[bis(\m~3~-5-hydroxyisophthalato)bis(pyrazino[2,3-
<i>f</i>][1,10]phenanthroline)dicadmium] dihydrate]
;
_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                92.903(16)
_cell_angle_beta                 97.143(13)
_cell_angle_gamma                95.515(9)
_cell_formula_units_Z            2
_cell_length_a                   8.6754(13)
_cell_length_b                   15.1114(17)
_cell_length_c                   15.629(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.73
_cell_volume                     2019.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11100
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.7513
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.697
_refine_diff_density_min         -1.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+2.6404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                8147
_reflns_number_total             9275
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2166.cif
_cod_data_source_block           I
_cod_original_cell_volume        2019.6(5)
_cod_database_code               2234153
_cod_database_fobs_code          2234153