Structure of aquabis(2,2'-bipyridyl)zinc(II) diperchlorate
Liu, M.; Arora, S. K.; Acta Crystallographica Section C 49 (1993) 372–374; doi:10.1107/S0108270192009478

data_2001999
_publ_section_title
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 Structure of aquabis(2,2'-bipyridyl)zinc(II) diperchlorate
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_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              372
_journal_page_last               374
_journal_paper_doi               10.1107/S0108270192009478
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H18 N4 O Zn,2(Cl O4)'
_chemical_formula_sum            'C20 H18 Cl2 N4 O9 Zn'
_chemical_formula_weight         594.7
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 102.09
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.177(2)
_cell_length_b                   13.393(2)
_cell_length_c                   19.624(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     2358.4(7)
_computing_structure_refinement  'MULTAN (Germain, Main & Woolfson, 1971)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4150
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      1.668
_exptl_crystal_density_method    'flotation in methyl iodide--acetone'
_exptl_crystal_description       Needles
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.5
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2919
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.002
_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         0.065
_reflns_number_observed          2919
_reflns_number_total             3852
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sp1002.cif
_cod_data_source_block           sp1002_structure_1_of_1
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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 
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_cod_database_code               2001999