(12-Hydroxymethyl-5,5,7,12,14-pentamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>-acetato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''',<i>O</i>,<i>O</i>')cobalt(III) chloride perchlorate monohydrate
Panneerselvam, Kaliyamoorthy; Lu, Tian-Huey; Chi, Ta-Yung; Tung, Shu-Fang; Chung, Chung-Sun; Acta Crystallographica Section C 56 (2000) 659–660; doi:10.1107/S010827010000398X

data_2011005
_publ_section_title
;(12-Hydroxymethyl-5,5,7,12,14-pentamethyl-1,4,8,11-tetraazacyclotetradecane-<i>N</i>-acetato-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''',<i>O</i>,<i>O</i>')cobalt(III)
 chloride perchlorate monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              659
_journal_page_last               660
_journal_paper_doi               10.1107/S010827010000398X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co (C18 H37 N4 O3 )]Cl(ClO4) , H2 O'
_chemical_formula_moiety         'C18 H37 CoN4 O3 2+ , Cl- , ClO4 - , H2 O'
_chemical_formula_sum            'C18 H39 Cl2 Co N4 O8'
_chemical_formula_weight         569.36
_chemical_name_systematic
;
(12-hydroxymethyl-5,5,7,12,14-pentamethyl-1,4,8,11-
tetraazacyclotetradecane-N-acetato-N,N',N'',N''',O,O')cobalt(III)
Chloride Perchlorate Monohydrate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.789(3)
_cell_length_b                   8.918(2)
_cell_length_c                   25.847(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.75
_cell_measurement_theta_min      5.97
_cell_volume                     2485.7(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'NRCVAX (Gabe et al., 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0465
_diffrn_reflns_av_sigmaI/netI    .0681
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4613
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .955
_exptl_absorpt_correction_T_max  .858
_exptl_absorpt_correction_T_min  .795
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .16
_refine_diff_density_max         .512
_refine_diff_density_min         -.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          .0881
_refine_ls_R_factor_gt           .0462
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1087
_reflns_number_gt                2981
_reflns_number_total             4361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1092.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_cell_volume        2485.6(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011005
_cod_database_fobs_code          2011005