unsym-<i>fac</i>-(<i>exo</i>-OH)-[Co(dien)(dapo)(N~3~)][ZnCl~4~]
Browne, Rebecca J.; Buckingham, David A.; Blackman, Allan G.; Clark, Charles R.; Acta Crystallographica Section E 58 (2002) m125–m126; doi:10.1107/S1600536802003070

data_2200976
_publ_section_title
;
 unsym-<i>fac</i>-(<i>exo</i>-OH)-[Co(dien)(dapo)(N~3~)][ZnCl~4~]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m125
_journal_page_last               m126
_journal_paper_doi               10.1107/S1600536802003070
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Co (N3) (C4 H13 N3) (C3 H10 N2 O)] [Zn Cl4]'
_chemical_formula_moiety         'C7 H23 Co N8 O, Cl4 Zn'
_chemical_formula_sum            'C7 H23 Cl4 Co N8 O Zn'
_chemical_formula_weight         501.43
_chemical_name_systematic
;
[N-(2-aminoethyl)-1,2-ethanediamine]azido(2-hydroxy-1,3-propanediamine)cobalt
tetrachlorozinc
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.071(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.119(3)
_cell_length_b                   21.373(6)
_cell_length_c                   10.249(3)
_cell_measurement_reflns_used    3138
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.2
_cell_volume                     1760.9(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22443
_diffrn_reflns_theta_full        26.5
_diffrn_reflns_theta_max         26.5
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular-b
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          .79
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .21
_refine_diff_density_max         .58
_refine_diff_density_min         -.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          .036
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0243P)^2^+1.8355P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .059
_refine_ls_wR_factor_ref         .061
_reflns_number_gt                3138
_reflns_number_total             3600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6054.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_cell_volume        1760.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2200976
_cod_database_fobs_code          2200976