New Maze-Type Network Assembled by Copper(II) and 4,4'-Diaminodiphenylmethane: {[Cu(C13H14N2)(C3H4O4)Cl]Cl}2
Yugen Zhang; Masayoshi Nishiura; Li Jianmin; Deng Wei; Tsuneo Imamoto; Inorganic Chemistry 38 (1999) 825–827; doi:10.1021/ic980911y

data_4321789
_publ_contact_author
;
        Yugen Zhang
        Department of Chemistry
        University of Science and Technology of China
        Hefei, Anhui 230026,
        P. R. China
;
_publ_contact_author_email       zhangyg@ustc.edu.cn
_publ_contact_author_fax         86-551-3631760
_publ_contact_author_phone       86-551-3603018
_publ_section_title
;
 New Maze-Type Network Assembled by Copper(II) and
 4,4'-Diaminodiphenylmethane: {[Cu(C13H14N2)(C3H4O4)Cl]Cl}2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              825
_journal_page_last               827
_journal_paper_doi               10.1021/ic980911y
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C16 H18 Cl2 Cu N2 O4'
_chemical_formula_weight         436.78
_chemical_name_systematic
;
  {[Cu(CH2(C6H4-4-NH2)2)(CH2(COOH)2)Cl]Cl}2
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_atom_type_scat_source
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_audit_creation_method           Sir
_cell_angle_alpha                90
_cell_angle_beta                 106.833(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.834(2)
_cell_length_b                   11.871(5)
_cell_length_c                   15.368(8)
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1717.2(12)
_computing_cell_refinement       teXsan
_computing_data_collection       teXsan
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEPII
_computing_publication_material  'Sir 93'
_computing_structure_refinement  'Sir 93'
_computing_structure_solution    'Sir 93'
_diffrn_ambient_temperature      293(1)
_diffrn_measurement_device       'Rigaku RAXIS-II'
_diffrn_measurement_method       Omega-theta-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  0.089
_diffrn_reflns_av_sigmaI/netI    0.089
_diffrn_reflns_number            2950
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.07
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             892.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.46
_refine_ls_extinction_coef       0.00002
_refine_ls_extinction_method     'direct methods'
_refine_ls_goodness_of_fit_obs   5.26
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2656
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_obs          0.089
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/\s^2^(Fo)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.030'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.125
_refine_ls_wR_factor_obs         0.125
_reflns_number_observed          2656
_reflns_number_total             2950
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic980911y.cif
_cod_data_source_block           sau3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/\s^2^(Fo)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.030' 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)=1/\[sc^2^(Fo)+(p^2^/4)Fo^2^] where p=0.030'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1717.2(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        ' C16H18N2O4Cl2Cu '
_cod_database_code               4321789