X-ray Study of <i>M</i>^II^(ClO~4~)~2~.6H~2~O (<i>M</i>^II^ = Zn, Ni): Twinning, Disorder and Phase Transitions
Soma Ghosh; Monika Mukherjee; Alpana Seal; Siddhartha Ray; Acta Crystallographica Section B 53 (1997) 639–644; doi:10.1107/S010876819700195X

data_2101878
_publ_section_title
;
 X-ray Study of <i>M</i>^II^(ClO~4~)~2~.6H~2~O (<i>M</i>^II^ = Zn, Ni):
 Twinning, Disorder and Phase Transitions
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              639
_journal_page_last               644
_journal_paper_doi               10.1107/S010876819700195X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'H12 Cl2 O14 Zn'
_chemical_formula_moiety         'H12 Cl2 O14 Zn'
_chemical_formula_structural     'H12 Cl2 O14 Zn'
_chemical_formula_sum            'Cl2 H12 O14 Zn'
_chemical_formula_weight         372.37
_chemical_name_systematic
;
 Zinc perchlorate hexahydrate
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.7959(4)
_cell_length_b                   7.7959(4)
_cell_length_c                   5.3033(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     279.13(3)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            594
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    none
_exptl_crystal_description       Prism
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.730
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_coef       0.09(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.211
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.567
_refine_ls_shift/esd_mean        0.202
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.16P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1071
_refine_ls_wR_factor_obs         0.1065
_reflns_number_observed          114
_reflns_number_total             115
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            li0238.cif
_cod_data_source_block           zinc
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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 'Hexagonal' changed to 'hexagonal'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0759P)^2^+0.16P], 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^)+(0.0759P)^2^+0.16P], where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 63 mc'
_cod_original_formula_sum        'H12 Cl2 O14 Zn'
_cod_database_code               2101878