First X-ray structure of a cis-isomer of cobalt(III) aromatic carboxylate: Synthesis, and characterization of [cis-Co(en)~2~(C~8~H~7~O~2~)~2~](C~8~H~7~O~2~).2H~2~O, where C~8~H~7~O~2~ = p-methylbenzoate
Rajni Sharma; Raj Pal Sharma; Ritu Bala; Miguel Quirós; Juan M. Salas; Inorganic Chemistry Communications 9 (2006) 1075–1078; doi:10.1016/j.inoche.2006.07.002

data_1500023
_publ_contact_author_address
;
     Departamento de Qu\'imica Inorg\'anica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       mquiros@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Miguel Quir\'os'
_publ_contact_author_phone       34-58-240441
_publ_section_title
;
 First X-ray structure of a cis-isomer of cobalt(III) aromatic carboxylate:
 Synthesis, and characterization of 
 [cis-Co(en)~2~(C~8~H~7~O~2~)~2~](C~8~H~7~O~2~).2H~2~O, where
 C~8~H~7~O~2~ = p-methylbenzoate
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              1075
_journal_page_last               1078
_journal_paper_doi               10.1016/j.inoche.2006.07.002
_journal_volume                  9
_journal_year                    2006
_chemical_formula_moiety         'C20 H30 Co N4 O4 1+, C8 H7 O2 1-, 2 (H2 O)'
_chemical_formula_sum            'C28 H41 Co N4 O8'
_chemical_formula_weight         620.58
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.487(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.332(2)
_cell_length_b                   9.1289(5)
_cell_length_c                   19.2431(11)
_cell_measurement_reflns_used    5652
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.3
_cell_volume                     6206.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19078
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        -0.2
_diffrn_standards_number         408
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7089
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1412
_reflns_number_gt                5598
_reflns_number_total             7089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tolito.cif
_cod_data_source_block           tolito
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1500023