Pentaamminenitrocobalt(III) Dichloride at Pressures of 0.24, 0.52, 1.25, 1.91 and 3.38 GPa
Boldyreva, Elena V.; Ahsbahs, Hans; Naumov, Dmitry Yu.; Kutoglu, Ali; Acta Crystallographica Section C 54 (1998) 1378–1383; doi:10.1107/S0108270198004879

data_2007685
_publ_section_title
;
 Pentaamminenitrocobalt(III) Dichloride at Pressures of 0.24, 0.52,
 1.25, 1.91 and 3.38 GPa
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1378
_journal_page_last               1383
_journal_paper_doi               10.1107/S0108270198004879
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (N O2)(N H3)5] Cl2'
_chemical_formula_moiety         'H15 Co N6 O2 2+, 2(Cl 1-)'
_chemical_formula_structural     '(Co (N H3)5 (N O2)) Cl2'
_chemical_formula_sum            'Cl2 Co H15 N6 O2'
_chemical_formula_weight         261.01
_chemical_name_systematic
;
nitropentaammine Co(III) chloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.935(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3120(10)
_cell_length_b                   8.4570(10)
_cell_length_c                   10.6830(10)
_cell_measurement_reflns_used    '12 in 8 positions each'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.34
_cell_measurement_theta_min      3.57
_cell_volume                     928.20(17)
_computing_cell_refinement       'CRYMIS (Kutoglu, 1995)'
_computing_data_collection       'MDIF4 (Kutoglu, 1997)'
_computing_data_reduction        'PROFILE (Naumov and Boldyreva, 1997)'
_computing_molecular_graphics    'ENVIRON (Naumov and Boldyreva, 1998)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE 4-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2979
_diffrn_reflns_theta_max         36.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  '300 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ruby_colour
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       round-plate
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.785
_refine_ls_goodness_of_fit_obs   0.973
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_restrained_S_obs      0.973
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_obs          0.0261
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0130P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0498
_refine_ls_wR_factor_obs         0.0460
_reflns_number_observed          644
_reflns_number_total             1116
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            av1022.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0130P)^2^] 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^)+(0.0130P)^2^]
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        928.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007685