Phase Transition of Hexaamminechromium(III) Pentachlorocuprate(II)
Ohba, S.; Fujita, T.; Bernal, I.; Acta Crystallographica Section C 51 (1995) 1481–1483; doi:10.1107/S0108270195001521

data_2003832
_publ_section_title
;
 Phase Transition of Hexaamminechromium(III) Pentachlorocuprate(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1481
_journal_page_last               1483
_journal_paper_doi               10.1107/S0108270195001521
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'H18 Cr N6,Cl5 Cu'
_chemical_formula_sum            'Cl5 Cr Cu H18 N6'
_chemical_formula_weight         395.0
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)'
_space_group_name_H-M_alt        'F 41/a d c'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   22.155(3)
_cell_length_b                   22.155(3)
_cell_length_c                   22.181(6)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    120
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     10887(4)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027_after_correction_for_twinning
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6833
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    3.32
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.2
_refine_diff_density_min         -1.0
_refine_ls_extinction_coef       0.6E4(3)
_refine_ls_extinction_method     'Type 1, Gaussian (Becker & Coppens, 1975) '
_refine_ls_goodness_of_fit_obs   6.73
_refine_ls_hydrogen_treatment    'H atom not introduced'
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1327
_refine_ls_R_factor_obs          0.100
_refine_ls_shift/esd_max         0.2
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|Fo|)+(0.015|Fo|)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.092
_reflns_number_observed          1327
_reflns_number_total             1668
_reflns_observed_criterion       |Fo|>3\s(|Fo|)
_cod_data_source_file            oh1078.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-02

 Changing the symmetry operators to match those of the 'F 41/a d c' space
 group after consulting the original publication.

 Antanas Vaitkus,
 2018-02-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(|Fo|)+(0.015|Fo|)^2^]'
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|)+(0.015|Fo|)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10887(2)
_cod_original_sg_symbol_Hall     '-F 4u1 -21vcw'
_cod_original_formula_sum        'H18 Cl5 Cr1 Cu1 N6'
_cod_database_code               2003832