Bis(μ-4-hydroxybenzoato-<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)(4-hydroxybenzoato-<i>O</i>)zinc(II)] Dihydrate
Hökelek, T.; Necefouglu, H.; Acta Crystallographica Section C 52 (1996) 1128–1131; doi:10.1107/S0108270195015976

data_2004823
_publ_section_title
;Bis(\m-4-hydroxybenzoato-<i>O</i>:<i>O</i>')bis[(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)(4-hydroxybenzoato-<i>O</i>)zinc(II)]
 Dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1128
_journal_page_last               1131
_journal_paper_doi               10.1107/S0108270195015976
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C48 H48 N4 O14 Zn2 , 2H2 O'
_chemical_formula_sum            'C48 H52 N4 O16 Zn2'
_chemical_formula_weight         1071.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 95.8(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.681(3)
_cell_length_b                   11.772(2)
_cell_length_c                   23.730(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5
_cell_volume                     2412.6(14)
_computing_cell_refinement       'MolEN (Fair, 1990)'
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5365
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     420
_refine_ls_number_reflns         2852
_refine_ls_R_factor_obs          0.0328
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0396
_reflns_number_observed          2852
_reflns_number_total             3847
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1306.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2413.1(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004823