Tetraethylammonium dichloro[<i>N</i>,<i>N</i>'-(4,5-dichloro-1,2-phenylene)bis(pyridine-2-carboxamidato)]chromate(III)
Choi, Yun Wee; Kim, Shin Han; Lee, Do Nam; Kim, Cheal; Kim, Youngmee; Acta Crystallographica Section E 62 (2006) m2715–m2716; doi:10.1107/S1600536806037111

data_2210705
_publ_section_title
;Tetraethylammonium
 dichloro[<i>N</i>,<i>N</i>'-(4,5-dichloro-1,2-phenylene)bis(pyridine-2-carboxamidato)]chromate(III)
;
_journal_coeditor_code           LH2174
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2715
_journal_page_last               m2716
_journal_paper_doi               10.1107/S1600536806037111
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C8 H20 N) [Cr (C9 H5 Cl2 N2 O1)2 Cl2]'
_chemical_formula_moiety         'C8 H20 N +, C18 H10 Cl4 Cr N4 O2 -'
_chemical_formula_sum            'C26 H30 Cl4 Cr N5 O2'
_chemical_formula_weight         638.35
_chemical_name_systematic
;
Tetraethylammonium
dichloro[N,N'-(4,5-dichloro-o-phenylene)bis(pyridine-2-
carboxamidato)]chromiun(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.350(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.061(5)
_cell_length_b                   22.874(14)
_cell_length_c                   15.653(9)
_cell_measurement_reflns_used    1039
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.58
_cell_measurement_theta_min      2.21
_cell_volume                     2862(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.130
_diffrn_reflns_av_sigmaI/netI    0.191
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15736
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.1381
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2638
_reflns_number_total             5586
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2174.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2863(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210705
_cod_database_fobs_code          2210705