Sodium <i>trans</i>-Bis(methyliminodiacetato-<i>O</i>,<i>N</i>,<i>O</i>)chromate(III), Na[Cr(C~5~H~7~NO~4~)~2~]
Suh, J.-S.; Park, S.-J.; Lee, K.-W.; Suh, I.-H.; Lee, J.-H.; Song, J.-H.; Oh, M.-R.; Acta Crystallographica Section C 53 (1997) 432–434; doi:10.1107/S0108270196013327

data_2006071
_publ_section_title
;Sodium
 <i>trans</i>-Bis(methyliminodiacetato-<i>O</i>,<i>N</i>,<i>O</i>)chromate(III),
 Na[Cr(C~5~H~7~NO~4~)~2~]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               434
_journal_paper_doi               10.1107/S0108270196013327
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Na[Cr(C5 H7 N O4)2]'
_chemical_formula_sum            'C10 H14 Cr N2 Na O8'
_chemical_formula_weight         365.22
_chemical_name_systematic
;
 Sodium trans-Bis(methyliminodiacetato)chromate(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 132.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.848(2)
_cell_length_b                   6.2610(10)
_cell_length_c                   17.0340(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      13.3
_cell_volume                     1325.0(7)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Frenz, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1863
_diffrn_reflns_theta_max         24
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_time  180min
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.942
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.168
_refine_ls_goodness_of_fit_obs   0.166
_refine_ls_hydrogen_treatment    'H atoms: x,y,z and U~iso~ refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.168
_refine_ls_restrained_S_obs      0.166
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_obs          0.0284
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2434P)^2^+188.1861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0797
_refine_ls_wR_factor_obs         0.0741
_reflns_number_observed          910
_reflns_number_total             1013
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1280.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.2434P)^2^+188.1861P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.2434P)^2^+188.1861P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1325.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006071