Dipotassium di-μ-hydroxo-bis[(nitrilotriacetato-κ^4^<i>N,O,O</i>',<i>O</i>'')chromium(III)] hexahydrate
Choi, Jong-Ha; Suzuki, Takayoshi; Kaizaki, Sumio; Acta Crystallographica Section E 59 (2003) m812–m813; doi:10.1107/S160053680301883X

data_2202298
_publ_section_title
;Dipotassium
 di-\m-hydroxo-bis[(nitrilotriacetato-\k^4^<i>N,O,O</i>',<i>O</i>'')chromium(III)]
 hexahydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m812
_journal_page_last               m813
_journal_paper_doi               10.1107/S160053680301883X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K2 [Cr2 (C6 H6 N O6)2 (O H)2], 6H2 O'
_chemical_formula_moiety         '2K +, C12 H14 Cr2 N2 O14 2-, 6H2 O'
_chemical_formula_sum            'C12 H26 Cr2 K2 N2 O20'
_chemical_formula_weight         700.55
_chemical_name_systematic
;Dipotassium
 di-\m-hydroxo-bis[(nitrilotriacetato-\k^4^N,O,O',O'')chromium(III)]
hexahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.311(2)
_cell_length_b                   13.321(2)
_cell_length_c                   12.862(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1248.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
'MSC/AFC Diffractometer Control Software (Rigaku, 1985)'
_computing_data_reduction
'TEXSAN (Molecular Structure Cooperation and Rigaku, 2000)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2000
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        2.10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.807
_refine_diff_density_min         -0.711
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1161P)^2^+0.9272P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                1277
_reflns_number_total             1869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6112.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27
;
_cod_original_cell_volume        1248.8(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2202298
_cod_database_fobs_code          2202298