A New Study of the Acid Rhodo Complex Salt [(NH~3~)~5~CrOHCr(NH~3~)~5~]Cl~5~.H~2~O Shows That the Crystals are Orthorhombic
Harris, P.; Birkedal, H.; Larsen, S.; Güdel, H. U.; Acta Crystallographica Section B 53 (1997) 795–802; doi:10.1107/S0108768197007829

data_2101906
_publ_section_title
;
 A New Study of the Acid Rhodo Complex Salt
 [(NH~3~)~5~CrOHCr(NH~3~)~5~]Cl~5~.H~2~O Shows That the Crystals are
 Orthorhombic
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              795
_journal_page_last               802
_journal_paper_doi               10.1107/S0108768197007829
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[(N H3 )5 Cr O H Cr (N H3 )5 ]Cl5 , H2 O'
_chemical_formula_sum            'Cl5 Cr2 H33 N10 O2'
_chemical_formula_weight         973.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.155(3)
_cell_length_b                   16.154(3)
_cell_length_c                   14.750(7)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      19.02
_cell_volume                     3849(2)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'OrtepII (Johnson, 1976)'
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993) and PLATON (Spek, 1990)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      122.0(5)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.009
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19700
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.832
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       rod
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.385
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         16097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_obs          0.0281
_refine_ls_shift/esd_max         0.921
_refine_ls_shift/esd_mean        0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+5.5954P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0779
_refine_ls_wR_factor_obs         0.0756
_reflns_number_observed          15725
_reflns_number_total             16097
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab0375.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+5.5954P], 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^)+(0.0396P)^2^+5.5954P], 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        3849.3(13)
_cod_original_formula_sum        'Cr2 N10 O2 Cl5 H33'
_cod_database_code               2101906