Synthesis and crystal and molecular structure of a hydrido tetraamine cobalt(III) complex
Rahman, A. F. M. Mokhlesur; Jackson, W. Gregory; Willis, Anthony C.; Rae, A. David; Chemical Communications (Cambridge, United Kingdom)  (2003) 2748–2749; doi:10.1039/b309503g

data_7113666
_publ_section_title
;
 Synthesis and crystal and molecular structure of a hydrido tetraamine
 cobalt(III) complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2748
_journal_page_last               2749
_journal_paper_doi               10.1039/b309503g
_journal_year                    2003
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
C12 H35 Co N4 O 2+, N O3 -, Cl O4 -, C2 H6 O
;
_chemical_formula_sum            'C14 H41 Cl Co N5 O9'
_chemical_formula_weight         517.89
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             1998-11-16
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1998 - adr does refinement
2003 - wgj write paper
2003-05-14  - acw compiles cif
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.039(5)
_cell_length_b                   13.297(5)
_cell_length_c                   16.607(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      9.5
_cell_volume                     2437.7(16)
_computing_cell_refinement       xtal_LATCON
_computing_data_collection       'Philips PW1100/20 software 1976'
_computing_data_reduction        'pwredu, xtal_ADDREF_SORTRF'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  RAELS96
_computing_structure_solution    '  PATTY in DIRDIF '
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Philips PW1100/20 diffractometer'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2915
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  .838
_exptl_absorpt_correction_T_min  .772
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
ABSORB in xtal
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.1
_refine_diff_density_min         -0.9
_refine_ls_abs_structure_details
;
Description of determination of absolute structure in
refine_special_details.  Flack parameter was also obtained.
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1328
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.9
_refine_ls_shift/su_mean         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0016 (Fo)^2^] '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                1587
_reflns_number_total             2915
_reflns_threshold_expression     I>3.00\s(I)
_cod_duplicate_entry             7104878
_cod_data_source_file            b309503g.txt
_cod_data_source_block           rah1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P c a 21   '
_cod_original_formula_sum        'C14 H41 Cl Co N5 O9 '
_cod_database_code               7113666