Pentaamminenitrocobalt(III) Chloride Nitrate at 290K and 150K
Boldyreva, Elena V.; Kivikoski, Jussi; Howard, J. A. K.; Acta Crystallographica Section C 53 (1997) 526–528; doi:10.1107/S0108270196014217

data_2006159
_publ_section_title
;
 Pentaamminenitrocobalt(III) Chloride Nitrate at 290K and 150K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              526
_journal_page_last               528
_journal_paper_doi               10.1107/S0108270196014217
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (N H3)5 N O2] (N O3) Cl'
_chemical_formula_moiety         'H15 O5 N7 Cl Co'
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57
_chemical_name_systematic
;
nitro-pentaammine-Co(III)-chloride-nitrate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.726(5)
_cell_length_b                   9.646(7)
_cell_length_c                   7.219(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.945
_cell_measurement_theta_min      20.42
_cell_volume                     1025.4(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device
;
'Rigaku AFC6S 4-circle diffractometer'
;
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2723
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.95
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type
;
 'empirical, 36 psi scans of 6 reflections (North, Phillips & Mathews, 1968)'
;
_exptl_crystal_colour            ruby
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.350
_refine_ls_extinction_coef       0.0060(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_obs          .0233
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.5638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0619
_refine_ls_wR_factor_obs         .0570
_reflns_number_observed          1091
_reflns_number_total             1335
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            sk1070.cif
_cod_data_source_block           at_150K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.5638P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.5638P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1025.4(8)
_cod_original_formula_sum        'H15 O5 N7 Cl Co'
_cod_database_code               2006159