Pentaaqua(2-furancarboxylato)nickel(II) 2-furancarboxylate at 120 K
Paluchowska, Beata; Lis, Tadeusz; Leciejewicz, Janusz; Acta Crystallographica Section C 50 (1994) 683–686; doi:10.1107/S010827019301114X

data_2009674
_publ_contact_author
;
 'Paluchowska, Beata'
  Institute of Atomic Energy
  05-400 \/Swierk - Otwock,
  Poland
;
_publ_section_title
;
 Pentaaqua(2-furancarboxylato)nickel(II) 2-furancarboxylate at 120 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              683
_journal_page_last               686
_journal_paper_doi               10.1107/S010827019301114X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Ni 2+ , (C5 H3 O3)2 1- , 5(H2 O)'
_chemical_formula_sum            'C10 H16 Ni O11'
_chemical_formula_weight         370.94
_chemical_name_systematic
;
 pentaaqua-(2-furancarboxylato)nickel(II) 2-furancarboxylate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.
_cell_angle_beta                 110.58(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
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_cell_length_b                   4.849(2)
_cell_length_c                   17.418(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    120.0(5)
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_cell_measurement_theta_min      9
_cell_volume                     1435.1(14)
_computing_data_collection       'Kuma KM-4 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELX76  (Sheldrick, 1976)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measurement_device
'Kuma KM-4 computer-controlled four-cicle \k-axis 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     0.7093
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2888
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    '1.41 [1.38]'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.717(3)
_exptl_crystal_density_meas      '[1.66]'
_exptl_crystal_description       'needle shape'
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.38
_refine_ls_goodness_of_fit_obs   1.55
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0327
_refine_ls_shift/esd_max         0.34
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
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_reflns_number_observed          1942
_reflns_number_total             2888
_reflns_observed_criterion       ref_observed_if_F_>_6_sigma(F)
_cod_data_source_file            al1070.cif
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_cod_depositor_comments
;
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_cell_volume        ' 1435.1(14) [1470.7(15)]'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2009674