Structure of ethylenediammonium <i>catena</i>-poly[tris(2-pyridinecarboxylato-κ<i>N</i>,κ<i>O</i>)holmate-μ-2-pyridinecarboxylato-κ<i>N</i>,κ<i>O</i>:κ<i>O</i>']hexahydrate
Starynowicz, P.; Acta Crystallographica Section C 49 (1993) 1895–1897; doi:10.1107/S0108270193004603

data_2001199
_publ_contact_author
;
           P. Starynowicz
           Institute of Chemistry
           University of Wroc\/law
           14 Joliot-Curie Str.
           50-383 Wroc\/law
           Poland
;
_publ_section_title
;Structure of ethylenediammonium
 <i>catena</i>-poly[tris(2-pyridinecarboxylato-\k<i>N</i>,\k<i>O</i>)holmate-\m-2-pyridinecarboxylato-\k<i>N</i>,\k<i>O</i>:\k<i>O</i>']hexahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1895
_journal_page_last               1897
_journal_paper_doi               10.1107/S0108270193004603
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C50 H54 Ho2 N10 O22'
_chemical_formula_weight         5907.6
_chemical_name_systematic
;
Ethylenediammonium catena-Poly[\m-(2-pyridinecarboxylato-\kN,\kO:\kO')-
-tris(pyridinecarboxylato-\kN,\kO)holmate] Hexahydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.56(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.518(9)
_cell_length_b                   21.496(10)
_cell_length_c                   20.055(10)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    299.0(10)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8.5
_cell_volume                     5747(6)
_computing_data_collection       'Syntex P2~1~ software (Syntex, 1973)'
_computing_data_reduction
'locally modified XTL/XTLE programs (Syntex, 1976)'
_computing_publication_material
'locally modified XTL/XTLE programs (Syntex, 1976)'
_computing_structure_refinement
;
SHELX76  (Sheldrick, 1976). Absorption corrections from locally modified
 ABSORB (Ugozzoli, 1987)
;
_diffrn_ambient_temperature      299.0(10)
_diffrn_measurement_device
'Syntex P21 computer-controlled four-cicle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6109
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.93
_exptl_absorpt_correction_T_max  1.213
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
 program used: locally modified ABSORB [Ugozzoli, 1987; Comput. Chem. 11(2),
  109-120], corrections between 0.500 and 1.213
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.707(2)
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.853
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   XX
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_constraints    90
_refine_ls_number_parameters     786
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     9
_refine_ls_R_factor_obs          0.0308
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~o~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0305
_reflns_number_observed          5417
_reflns_number_total             XX
_reflns_observed_criterion       F_>_6_sigma(F)
_cod_data_source_file            ab1068.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               2001199