Crystal structure of <i>catena</i>-poly[[diaqua(4,5-diazafluoren-9-one-κ^2^<i>N</i>,<i>N</i>')cadmium]-μ-2-hydroxy-5-sulfonatobenzoato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^5^]
Wang, Chun-Xiang; Li, Zhi-Feng; Acta Crystallographica Section E 70 (2014) m387–m388; doi:10.1107/S1600536814023472

data_2240148
_publ_section_title
;
 Crystal structure of
 <i>catena</i>-poly[[diaqua(4,5-diazafluoren-9-one-\k^2^<i>N</i>,<i>N</i>')cadmium]-\m-2-hydroxy-5-sulfonatobenzoato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^5^]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m387
_journal_page_last               m388
_journal_paper_doi               10.1107/S1600536814023472
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cd (C7 H4 O6 S) (C11 H6 N2 O) (H2 O)2]'
_chemical_formula_moiety         'C18 H14 Cd N2 O9 S'
_chemical_formula_sum            'C18 H14 Cd N2 O9 S'
_chemical_formula_weight         546.77
_chemical_name_systematic
<i>catena</i>-Poly[[diaqua(4,5-diazafluoren-9-one-\k^2^<i>N</i>,<i>N</i>')cadmium]-\m-2-hydroxy-5-sulfonatobenzoato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^5^]
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.1550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6233(6)
_cell_length_b                   12.8461(10)
_cell_length_c                   9.4625(7)
_cell_measurement_reflns_used    387
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     917.29(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_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      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0096
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5158
_diffrn_reflns_theta_full        26.65
_diffrn_reflns_theta_max         26.65
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.229
_refine_ls_abs_structure_details
;
Flack (1983), 1559 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.040(13)
_refine_ls_extinction_coef       0.0055(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3545
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0148
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0374
_reflns_number_gt                3469
_reflns_number_total             3545
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2455sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2240148
_cod_database_fobs_code          2240148