Tetrapotassium μ-carbonato-μ-oxo-bis[nitrilotriacetatoiron(III)] dimethanol dihydrate
Fujita, T.; Ohba, S.; Nishida, Y.; Goto, A.; Tokii, T.; Acta Crystallographica Section C 50 (1994) 544–546; doi:10.1107/S0108270193009618

data_2009648
_publ_section_title
;
 Tetrapotassium \m-carbonato-\m-oxo-bis[nitrilotriacetatoiron(III)]
 dimethanol dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              544
_journal_page_last               546
_journal_paper_doi               10.1107/S0108270193009618
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety
;
C~13~H~12~Fe~2~N~2~O~16~ 4-,4K +,2(C H~4~ O),2(H~2~ O)
;
_chemical_formula_sum            'C15 H24 Fe2 K4 N2 O20'
_chemical_formula_weight         820.45
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 102.900(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.628(2)
_cell_length_b                   12.915(2)
_cell_length_c                   14.533(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2859.2(7)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3415
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.68
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.32
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2207
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|) + (0.015|F~o~|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2207
_reflns_number_total             3287
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            oh1044.cif
_cod_data_source_block           oh1044_structure_1_of_1
_cod_depositor_comments
;
 Marking atoms 'O21' and 'O22' as belonging to disorder groups '1' and '2'
 respectively.

 Antanas Vaitkus,
 2017-02-07

 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-07

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-07

 Replacing symmetry operators 'x,y,z', '-x,y,1/2-y' with symmetry operators
 deduced from the space group Hall symbol '-C 2yc'.

 Antanas Vaitkus,
 2017-02-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s^2^(|F~o~|) +
(0.015|F~o~|)^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~o~|) + (0.015|F~o~|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2859.4(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009648