Aqua(<i>n</i>-pentyl)[3,3'-(propane-1,3-diyldinitrilo)bis(butan-2-one) dioximato-κ^4^<i>N</i>]cobalt(III) perchlorate
Shen, Xu-Jie; Chen, Hui-Lan; Duan, Chun-Ying; Liu, Yong-Jiang; Acta Crystallographica Section E 57 (2001) m188–m189; doi:10.1107/S1600536801005086

data_2200320
_publ_section_title
;
 Aqua(<i>n</i>-pentyl)[3,3'-(propane-1,3-diyldinitrilo)bis(butan-2-one)
 dioximato-\k^4^<i>N</i>]cobalt(III) perchlorate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m188
_journal_page_last               m189
_journal_paper_doi               10.1107/S1600536801005086
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C5 H11) (C11 H19 N4 O2) (H2 O)] Cl O4'
_chemical_formula_moiety         'C16 H32 Co N4 O3 1+, Cl O4 1-'
_chemical_formula_sum            'C16 H32 Cl Co N4 O7'
_chemical_formula_weight         486.84
_chemical_name_systematic
;
Aqua(n-pentyl)[3,3'-(propane-1,3-diyldinitrilo)bis(butan-2-one)dioximato-
^4^N]cobalt(III)perchlorate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.761(4)
_cell_length_b                   6.6774(13)
_cell_length_c                   19.173(4)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.95
_cell_measurement_theta_min      5.27
_cell_volume                     2257.3(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_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  .0700
_diffrn_reflns_av_sigmaI/netI    .0672
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        9.71
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .921
_exptl_absorpt_correction_T_max  .759
_exptl_absorpt_correction_T_min  .641
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .558
_refine_diff_density_min         -.785
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          .1003
_refine_ls_R_factor_gt           .0656
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1023P)^2^+2.2665P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1887
_reflns_number_gt                2709
_reflns_number_total             3956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200320
_cod_database_fobs_code          2200320