Structure of carbonato(<i>C</i>-<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)cobalt(III) perchlorate
Lu, T.-H.; Chen, B.-H.; Chung, C.-S.; Acta Crystallographica Section C 49 (1993) 1912–1914; doi:10.1107/S0108270193004160

data_2001207
_publ_section_title
;Structure of
 carbonato(<i>C</i>-<i>rac</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)cobalt(III)
 perchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1912
_journal_page_last               1914
_journal_paper_doi               10.1107/S0108270193004160
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H36 Cl Co N4 O7'
_chemical_formula_weight         502.88
_space_group_IT_number           3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2x'
_symmetry_space_group_name_H-M   'P 2 1 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.185(5)
_cell_length_b                   9.552(3)
_cell_length_c                   16.742(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      10.0
_cell_volume                     1149.0(9)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4191
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.90
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type
' empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       'Rectangular pillar'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_method     ' secondary-extinction correction, NCRVAX'
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1120
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[\s^2^(F~o~) + 0.01|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1120
_reflns_number_total             2034
_reflns_observed_criterion       I>=2.5(I)
_cod_data_source_file            as1029.cif
_cod_data_source_block           as1029_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\s^2^(F~o~) +
0.01|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.0/[\s^2^(F~o~) + 0.01|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1148.9(8)
_cod_original_sg_symbol_H-M      'P 2 21 21'
_cod_original_formula_sum        'C17 H36 Cl1 Co1 N4 O7'
_cod_database_code               2001207