Geometrical isomers of [TEAH][Co(LSe)2]·xH2O: synthesis, structural, spectroscopic and computational studies
Mijanuddin, Md.; Jana, Atish D.; Ray, Ambarish; Drew, Michael G. B.; Das, Kalyan K.; Pramanik, Anup; Ali, Mahammad; Dalton Transactions  (2009) 5164–5170; doi:10.1039/b901040h

data_7001580
_publ_section_title
;
 Geometrical isomers of [TEAH][Co(LSe)2]&#x00B7;xH2O: synthesis,
 structural, spectroscopic and computational studies
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5164
_journal_page_last               5170
_journal_paper_doi               10.1039/b901040h
_journal_year                    2009
_chemical_formula_sum            'C62 H98 Co N O5 Se2'
_chemical_formula_weight         1154.26
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.238(14)
_cell_angle_beta                 98.366(15)
_cell_angle_gamma                106.126(13)
_cell_formula_units_Z            2
_cell_length_a                   12.4294(17)
_cell_length_b                   13.837(2)
_cell_length_c                   19.810(4)
_cell_measurement_reflns_used    19210
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.11
_cell_measurement_theta_min      2.68
_cell_volume                     3234.6(10)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.2506
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19210
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.318
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         15144
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;

_refine_ls_weighting_details

w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2568
_reflns_number_gt                5761
_reflns_number_total             15144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901040h.txt
_cod_data_source_block           1
_cod_original_cell_volume        3234.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001580