Tetraaquabis(5-hydroxynicotinato-κ<i>N</i>)cadmium(II)
Jiang, Mei-Xiang; Feng, Yun-Long; Acta Crystallographica Section E 64 (2008) m1517–; doi:10.1107/S1600536808035903

data_2220044
_publ_section_title
;
 Tetraaquabis(5-hydroxynicotinato-\k<i>N</i>)cadmium(II)
;
_journal_coeditor_code           AT2660
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1517
_journal_paper_doi               10.1107/S1600536808035903
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C6 H4 N O3 )2 (H2 O)4]'
_chemical_formula_moiety         'C12 H16 Cd N2 O10'
_chemical_formula_sum            'C12 H16 Cd N2 O10'
_chemical_formula_weight         460.68
_chemical_name_systematic
;
Tetraaquabis(5-hydroxynicotinato-\k<i>N</i>)cadmium(II)
;
_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                70.3770(10)
_cell_angle_beta                 68.1540(10)
_cell_angle_gamma                65.7170(10)
_cell_formula_units_Z            1
_cell_length_a                   7.21900(10)
_cell_length_b                   7.25100(10)
_cell_length_c                   8.92600(10)
_cell_measurement_reflns_used    5615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.52
_cell_volume                     385.971(9)
_computing_cell_refinement       'SAINT  (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'XPREP  (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6067
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  .903
_exptl_absorpt_correction_T_min  .667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             230
_exptl_crystal_size_max          .270
_exptl_crystal_size_mid          .166
_exptl_crystal_size_min          .069
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1759
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.1253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                1754
_reflns_number_total             1759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2660.cif
_cod_data_source_block           I
_cod_original_cell_volume        385.972(9)
_cod_database_code               2220044
_cod_database_fobs_code          2220044