The two-dimensional coordination polymer poly[diaqua(μ~2~-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline)-μ~4~-sulfato-μ~3~-sulfato-dicadmium(II)]
Hao, Xiao-Min; Chen, Gang; Gu, Chang-Sheng; Liu, Ji-Wei; Acta Crystallographica Section C 70 (2014) –; doi:10.1107/S2053229614015514

data_2019620
_publ_section_title
;
 The two-dimensional coordination polymer
 poly[diaqua(\m~2~-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline)-\m~4~-sulfato-\m~3~-sulfato-dicadmium(II)]
;
_journal_coeditor_code           EM3069
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229614015514
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd2 (S O4)2 (C13 H8 N4) (H2 O)2]'
_chemical_formula_moiety         'C13 H12 Cd2 N4 O10 S2'
_chemical_formula_sum            'C13 H12 Cd2 N4 O10 S2'
_chemical_formula_weight         673.19
_chemical_name_systematic
Poly[diaqua(\m~2~-1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline)di-\m~4~-sulfato-\m~3~-sulfato-dicadmium(II)]
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.25000
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3834(4)
_cell_length_b                   6.8070(3)
_cell_length_c                   25.4684(10)
_cell_measurement_reflns_used    13080
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.95
_cell_volume                     1789.40(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13080
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.6442
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0224P)^2^+1.8401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                4042
_reflns_number_total             4429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3069sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019620