Dimeric Bis(μ-propionato-<i>O</i>:<i>O</i>')bis[bis(nicotinamide-<i>N</i>)(propionato-<i>O</i>)zinc(II)]
Skorsepa, J.; Györyovà, K.; Melník, M.; Smolander, K.; Ahlgrén, M.; Acta Crystallographica Section C 51 (1995) 1069–1071; doi:10.1107/S0108270194014186

data_2003558
_publ_section_title
;Dimeric
 Bis(\m-propionato-<i>O</i>:<i>O</i>')bis[bis(nicotinamide-<i>N</i>)(propionato-<i>O</i>)zinc(II)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1069
_journal_page_last               1071
_journal_paper_doi               10.1107/S0108270194014186
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C36 H44 N8 O12 Zn2'
_chemical_formula_sum            'C36 H44 N8 O12 Zn2'
_chemical_formula_weight         911.55
_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           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 102.560(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.152(3)
_cell_length_b                   14.767(4)
_cell_length_c                   12.816(3)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      8
_cell_volume                     2060.1(9)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5181
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.735
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.83
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2380
_refine_ls_R_factor_obs          0.0499
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0010(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0651
_reflns_number_observed          2380
_reflns_number_total             4756
_reflns_observed_criterion       '[I>3\s(I)]'
_cod_data_source_file            hr1048.cif
_cod_data_source_block           skorsepa
_cod_depositor_comments
;

  Adding the missing symmetry operator and increasing the Z value from
  1 to 2. With these changes, all computed and published brutto
  formulae match, and the packing looks OK.

  Saulius Gra\<zulis
  2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0010(F)^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) +
0.0010(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2060.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003558