Sodium and potassium compounds of [(η(6)-benzenecarboxylate)Cr(CO)(3)] and [(η(6)-1,4-benzenedicarboxylate)Cr(CO)(3)].
Murugesapandian, Balasubramanian; Roesky, Peter W.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9598–9603; doi:10.1039/c0dt00569j

data_7026653
_publ_section_title
;
 Sodium and potassium compounds of [(\h(6)-benzenecarboxylate)Cr(CO)(3)]
 and [(\h(6)-1,4-benzenedicarboxylate)Cr(CO)(3)].
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9598
_journal_page_last               9603
_journal_paper_doi               10.1039/c0dt00569j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C21.50 H18 Cr2 K2 O12.50'
_chemical_formula_sum            'C21.5 H18 Cr2 K2 O12.5'
_chemical_formula_weight         658.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.956(4)
_cell_length_b                   7.1076(14)
_cell_length_c                   20.170(4)
_cell_measurement_reflns_used    4367
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      1.91
_cell_volume                     2486.6(10)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10444
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.9493
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                2431
_reflns_number_total             4384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00569j.txt
_cod_data_source_block           4
_cod_original_cell_volume        2486.6(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21.50 H18 Cr2 K2 O12.50'
_cod_database_code               7026653