Tetraaquabis(2-methoxybenzaldehyde isonicotinoylhydrazone)cadmium(II) dinitrate
Fu, Zhongwu; Gao, Shaokang; Liu, Shixiong; Acta Crystallographica Section C 63 (2007) m459–m461; doi:10.1107/S0108270107044010

data_2016182
_publ_contact_author_address
;
Department of Chemistry
Fuzhou University
Fuzhou 350002
P.R.China
;
_publ_contact_author_email       gaosk@fzu.edu.cn
_publ_contact_author_fax         '86 591 22866330'
_publ_contact_author_name        'Professor Gao Shaokang'
_publ_contact_author_phone       '86 591 22866330'
_publ_section_title
;
 Tetraaquabis(2-methoxybenzaldehyde isonicotinoylhydrazone)cadmium(II)
 dinitrate
;
_journal_coeditor_code           BM3034
_journal_date_accepted           2007-09-08
_journal_date_recd_electronic    2007-07-30
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m459
_journal_page_last               m461
_journal_paper_category          FM
_journal_paper_doi               10.1107/S0108270107044010
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C14 H13 N3 O2)2 (H2 O)4] (N O3)2'
_chemical_formula_moiety         'C28 H34 Cd N6 O8 2+, 2(N O3 -) '
_chemical_formula_sum            'C28 H34 Cd N8 O14'
_chemical_formula_weight         819.03
_chemical_name_systematic
;
Tetraaqua-bis(2-methoxybenzaldehyde isonicotinoylhydrazonato)-
    cadmium(II) dinitrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.062(5)
_cell_length_b                   17.955(8)
_cell_length_c                   11.853(6)
_cell_measurement_reflns_used    16376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     1698.0(16)
_computing_cell_refinement
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Weissenberg IP'
_diffrn_measurement_method       'scintillation counter'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16376
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(TEXRAY; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.345
_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     232
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0363P)^2^+0.6841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                3210
_reflns_number_total             3892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm3034.cif
_cod_data_source_block           I
_cod_original_cell_volume        1697.9(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016182
_cod_database_fobs_code          2016182