Double and Triple Interpenetrations of the Three-Dimensional Frameworks [Cd(mea)(daptn){Ni(CN)~4~}] and [Cd(mea)(dahxn){Ni(CN)~4~}].H~2~O (mea = 2-Aminoethanol, daptn = 1,5-Diaminopentane, dahxn = 1,6-Diaminohexane)
Yuge, H.; Nishikiori, S.-I.; Iwamoto, T.; Acta Crystallographica Section C 52 (1996) 575–578; doi:10.1107/S0108270195011899

data_2004555
_publ_section_title
;
 Double and Triple Interpenetrations of the Three-Dimensional
 Frameworks [Cd(mea)(daptn){Ni(CN)~4~}] and
 [Cd(mea)(dahxn){Ni(CN)~4~}].H~2~O (mea = 2-Aminoethanol, daptn =
 1,5-Diaminopentane, dahxn = 1,6-Diaminohexane)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              575
_journal_page_last               578
_journal_paper_doi               10.1107/S0108270195011899
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Cd {Ni (C N )4 }(C2 H7 N O )(C5 H14 N2 )]'
_chemical_formula_structural     '(Cd (C2 H7 N O) (C5 H14 N2) (Ni (C N)4))'
_chemical_formula_sum            'C11 H21 Cd N7 Ni O'
_chemical_formula_weight         438.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.479(5)
_cell_length_b                   10.197(3)
_cell_length_c                   13.954(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.370
_cell_measurement_theta_min      17.020
_cell_volume                     1737.4(11)
_computing_cell_refinement
;      MSC/AFC Diffractometer Control Software
       (Molecular Structure Corporation, 1987)
;
_computing_data_collection
;      MSC/AFC Diffractometer Control Software
       (Molecular Structure Corporation, 1987)
;
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELX-76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX-76 (Sheldrick, 1976)'
_diffrn_measurement_device       'RIGAKU AFC5S diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3087
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_meas      1.670(10)
_exptl_crystal_density_method    'flotation in mesitylene-bromoform'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.359
_refine_ls_hydrogen_treatment
'refall except H8, H9, H10, H11, H81, H91, H101, and H111 noref'
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1474
_refine_ls_R_factor_obs          0.0379
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)+0.0008Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0529
_reflns_number_observed          1474
_reflns_number_total             2050
_reflns_observed_criterion       >4sigma(F)
_cod_data_source_file            ab1281.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)+0.0008Fo^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo)+0.0008Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1737.4(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004555