Capture of aromatic carboxylate anion through second sphere coordination: Topological complementarity of [cis-Co(en)~2~(N~3~)~2~]^+^ and C~7~H~3~ClNO~4~^-^ ions
Rajni Sharma; Raj Pal Sharma; Paloth Venugopalan; Miguel Quirós; Juan M. Salas; J. Yu; Y. Du; Journal of Molecular Structure 885 (2008) 7–14; doi:10.1016/j.molstruc.2007.10.010

data_1500006
_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
;
 Capture of aromatic carboxylate anion through second sphere
 coordination: Topological complementarity of
 [cis-Co(en)~2~(N~3~)~2~]^+^ and C~7~H~3~ClNO~4~^-^ ions
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              7
_journal_page_last               14
_journal_paper_doi               10.1016/j.molstruc.2007.10.010
_journal_volume                  885
_journal_year                    2008
_chemical_formula_moiety
'C4 H16 Co N10 1+, C7 H3 Cl N O4 1-, 1.25 (H2 O)'
_chemical_formula_sum            'C11 H21.5 Cl Co N11 O5.25'
_chemical_formula_weight         486.27
_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                 116.426(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.9843(18)
_cell_length_b                   8.7959(7)
_cell_length_c                   23.0121(18)
_cell_measurement_reflns_used    4745
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.5
_cell_volume                     3984.9(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 0.990
_diffrn_measured_fraction_theta_max 0.902
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12363
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        -0.4
_diffrn_standards_number         303
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4486
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0500P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                3897
_reflns_number_total             4486
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            coaz2cln.cif
_cod_data_source_block           coaz2cln
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C11 H21.50 Cl Co N11 O5.25'
_cod_database_code               1500006