<i>trans</i>-Diaquatetrakis(4,4'-methylenediphenylamine-<i>N</i>)cadmium(II) dinitrate dihydrate
Wang, Ruihu; Hong, Maochun; Weng, Jiabao; Cao, Rong; Liang, Yucang; Zhao, Yingjun; Acta Crystallographica Section E 57 (2001) m344–m345; doi:10.1107/S1600536801011072

data_2200509
_publ_section_title
;
 <i>trans</i>-Diaquatetrakis(4,4'-methylenediphenylamine-<i>N</i>)cadmium(II)
 dinitrate dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m344
_journal_page_last               m345
_journal_paper_doi               10.1107/S1600536801011072
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cd (C13 H14 N2)4 (H2 O)2] (N O3)2, 2H2O'
_chemical_formula_moiety         'C52 H60 Cd N8 O2 2+, 2NO3 1-, 2H2 O'
_chemical_formula_sum            'C52 H64 Cd N10 O10'
_chemical_formula_weight         1101.53
_chemical_name_common            'C26 H32 Cd0.50 N5 O5'
_chemical_name_systematic
;
trans-Diaquatetrakis(4,4'-methylenediphenylamine-N)cadmium(II) dinitrate
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'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.8450(10)
_cell_angle_beta                 86.6380(10)
_cell_angle_gamma                89.0510(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3189(2)
_cell_length_b                   11.6565(3)
_cell_length_c                   12.05900(10)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.71
_cell_volume                     1290.97(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .965
_diffrn_measured_fraction_theta_max .965
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0243
_diffrn_reflns_av_sigmaI/netI    .0561
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6516
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    .491
_exptl_absorpt_correction_T_max  .9290
_exptl_absorpt_correction_T_min  .8550
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             574
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .15
_refine_diff_density_max         .352
_refine_diff_density_min         -.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          .0588
_refine_ls_R_factor_gt           .0442
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0795P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1259
_reflns_number_gt                3749
_reflns_number_total             4428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200509
_cod_database_fobs_code          2200509