[<i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)ethylenediaminediacetato]cobalt(III) Perchlorate Monohydrate
Caravan, P.; Orvig, Chris; Rettig, Steven J.; Acta Crystallographica Section C 54 (1998) IUC9800037–; doi:10.1107/S0108270198099466

data_2007565
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(2-pyridylmethyl)ethylenediaminediacetato]cobalt(III)
 Perchlorate Monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800037
_journal_paper_doi               10.1107/S0108270198099466
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C18 H20 N4 O4)]Cl O4, H2 O'
_chemical_formula_moiety         'C18 H20 Co N4 O4 1+ Cl O4 1- H2 O'
_chemical_formula_sum            'C18 H22 Cl Co N4 O9'
_chemical_formula_weight         532.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                111.582(6)
_cell_angle_beta                 96.749(3)
_cell_angle_gamma                91.662(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8972(11)
_cell_length_b                   11.571(3)
_cell_length_c                   12.429(3)
_cell_measurement_reflns_used    5547
_cell_measurement_temperature    180
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.0
_cell_volume                     1045.6(4)
_computing_cell_refinement
'd*TREK (Molecular Structure Corporation, 1996-1997)'
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 1996-1997)'
_computing_data_reduction
'd*TREK (Molecular Structure Corporation, 1996-1997)'
_computing_publication_material
'teXsan (Molecular Structure Corporation, 1992-1997)'
_computing_structure_refinement
'teXsan (Molecular Structure Corporation, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens et al., 1992)
;
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.78
_diffrn_measured_fraction_theta_max 0.78
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_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  0.04998
_diffrn_reflns_av_sigmaI/netI    0.100
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9992
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.09
_diffrn_reflns_theta_max         30.09
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'd*TREK (Molecular Structure Corporation, 1996-1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             548.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         '1.04 (0.45 \%A from Co)'
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.115
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0060
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0753
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                4791
_reflns_number_total             4791
_reflns_threshold_expression     I>0.00\s(I)
_cod_data_source_file            qb0059.cif
_cod_data_source_block           co202
_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 -1       '
_cod_original_formula_sum        'C18 H22 Cl Co N4 O9 '
_cod_database_code               2007565