Crystallization and Structure Determination of Fac-Triammin-Aquo-Oxalato-Cobalt (III)-Nitrate Monohydrate
Hrib, Cristian; Blaurock, Steffen; Edelmann, Frank; Crystals 4 (2014) 490–; doi:10.3390/cryst4040490

data_1518356
_publ_section_title
;
 Crystallization and Structure Determination of
 Fac-Triammin-Aquo-Oxalato-Cobalt (III)-Nitrate Monohydrate
;
_journal_issue                   4
_journal_name_full               Crystals
_journal_page_first              490
_journal_paper_doi               10.3390/cryst4040490
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C2 H13 Co N4 O9'
_chemical_formula_weight         296.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 105.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8532(16)
_cell_length_b                   10.000(2)
_cell_length_c                   13.192(3)
_cell_measurement_reflns_used    437
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.59
_cell_volume                     1000.4(4)
_computing_cell_refinement       'Stoe CELL'
_computing_data_collection       'Stoe EXPOSE'
_computing_data_reduction        'Stoe INTEGRATE'
_computing_molecular_graphics    'Bruker SHELXTL PLUS'
_computing_publication_material  'Bruker SHELXTL PLUS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       phi-scan
_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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9475
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.764
_exptl_absorpt_correction_T_max  0.5934
_exptl_absorpt_correction_T_min  0.4239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                1520
_reflns_number_total             2403
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            IP1_167.CIF
_cod_data_source_block           ip1_167
_cod_original_cell_volume        1000.4(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1518356