Second sphere coordination complexes via hydrogen bonding: Synthesis, spectroscopic characterisation of [trans-Co(en)~2~Cl~2~]CdX~4~ (X = Br or I) and single crystal X-ray structure determination of [trans-Co(en)~2~Cl~2~]CdBr~4~
Raj Pal Sharma; Rajni Sharma; Ritu Bala; Juan M. Salas; Miguel Quirós; Journal of Molecular Structure 794 (2006) 341–347; doi:10.1016/j.molstruc.2006.02.053

data_1500007
_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
;
 Second sphere coordination complexes via hydrogen bonding:
 Synthesis, spectroscopic characterisation of
 [trans-Co(en)~2~Cl~2~]CdX~4~ (X = Br or I) and single crystal
 X-ray structure determination of [trans-Co(en)~2~Cl~2~]CdBr~4~
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              341
_journal_page_last               347
_journal_paper_doi               10.1016/j.molstruc.2006.02.053
_journal_volume                  794
_journal_year                    2006
_chemical_formula_moiety         '2(C4 H16 Cl2 Co N4 1+), Br4 Cd 2-'
_chemical_formula_sum            'C8 H32 Br4 Cd Cl4 Co2 N8'
_chemical_formula_weight         932.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.6201(10)
_cell_length_b                   12.0872(6)
_cell_length_c                   24.0877(12)
_cell_measurement_reflns_used    6856
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.2
_cell_volume                     5421.3(5)
_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 0.938
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32850
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        -0.2
_diffrn_standards_number         500
_exptl_absorpt_coefficient_mu    8.290
_exptl_absorpt_correction_T_max  0.317
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.699
_refine_diff_density_min         -3.820
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1400P)^2^+45.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2409
_reflns_number_gt                4613
_reflns_number_total             6320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cocdbr.cif
_cod_data_source_block           cocdbr
_cod_database_code               1500007