Charge density in NiCl~2~.4H~2~O at 295 and 30K
Ptasiewicz-Bak, H.; Olovsson, I.; McIntyre, G. J.; Acta Crystallographica Section B 55 (1999) 830–840; doi:10.1107/S0108768199005741

data_2105637
_publ_section_title
;
 Charge density in NiCl~2~.4H~2~O at 295 and 30K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              830
_journal_page_last               840
_journal_paper_doi               10.1107/S0108768199005741
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Cl2 Ni,4(H2 O)'
_chemical_formula_sum            'Cl2 H8 Ni O4'
_chemical_formula_weight         201.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source
'IntTabIV for Ni, Cl, and O, and Stewart, Davidson & Simpson (1965) for H'
_cell_angle_alpha                90.000
_cell_angle_beta                 100.02(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.961(3)
_cell_length_b                   9.273(5)
_cell_length_c                   10.891(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    30.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      15
_cell_volume                     592.8(6)
_computing_cell_refinement
'STOE 4-circle Diffractometer Control Program'
_computing_data_collection
'STOE 4-circle Diffractometer Control Program'
_computing_data_reduction        'DATRED Lundgren (1982)'
_computing_structure_refinement  'UPALS Lundgren (1982)'
_diffrn_measurement_device       'Huber-Aracor 400 mm diameter four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7534
_diffrn_reflns_theta_max         52.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    4.09
_exptl_absorpt_correction_T_max  .6348
_exptl_absorpt_correction_T_min  .4304
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.260
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'prism with 9 faces'
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .08
_refine_diff_density_max         .15
_refine_diff_density_min         -.15
_refine_ls_extinction_coef       1110.0000
_refine_ls_extinction_method
'Gaussian type I isotropic (Becker & Coppens, 1974, 1975)'
_refine_ls_goodness_of_fit_ref   1.421
_refine_ls_hydrogen_treatment
'H atoms:placed at positions found by neutron diffraction, see text'
_refine_ls_number_parameters     164
_refine_ls_number_reflns         6686
_refine_ls_R_factor_gt           .0215
_refine_ls_shift/esd_max         .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~^2^) + k^2^F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0327
_reflns_number_observed          6686
_reflns_number_total             6686
_reflns_observed_criterion       F~o~^2^>3\s(F~o~^2^)
_cod_data_source_file            os0021.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-05

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
k^2^F~o~^4^]' 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^(F~o~^2^) + k^2^F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        593.0(10)
_cod_original_formula_sum        'Cl2 H8 Ni1 O4'
_cod_database_code               2105637