Tetraaqua(3,4-toluenediamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato)dizinc(II)‒Water (1/2)
Hernandez-Padilla, M.; Dominguez, S.; Mederos, A.; Arrieta, J. M.; Acta Crystallographica Section C 51 (1995) 1549–1552; doi:10.1107/S0108270195000758

data_2003731
_publ_section_title
;Tetraaqua(3,4-toluenediamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato)dizinc(II)--Water
 (1/2)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1549
_journal_page_last               1552
_journal_paper_doi               10.1107/S0108270195000758
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H26 N2 O14 Zn2'
_chemical_formula_weight         589.14
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.140(2)
_cell_length_b                   9.672(3)
_cell_length_c                   27.079(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     2126.0(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w-2\q scans, \D2\q = 0.8+0.35tan\q'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            7130
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_density_meas      1.82
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3576
_refine_ls_R_factor_obs          0.0526
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+0.0218(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0571
_reflns_number_observed          3576
_reflns_number_total             6589
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1187.cif
_cod_data_source_block           ab1187a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0218(F~o~)^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^(F~o~)+0.0218(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2126.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003731