Structural and thermal properties of Na2Mn(SO4)2·4H2O and Na2Ni(SO4)2·10H2O
Ben Yahia, Hamdi; Alkhateeb, Alaa; Essehli, Rachid; RSC Advances 10 (2020) 10420–10430; doi:10.1039/D0RA00301H

data_7240120
_publ_section_title
;
 Structural and thermal properties of Na2Mn(SO4)2&#x00B7;4H2O and
 Na2Ni(SO4)2&#x00B7;10H2O
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              10420
_journal_page_last               10430
_journal_paper_doi               10.1039/D0RA00301H
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'H20 Na2 Ni1 O18 S2'
_chemical_formula_sum            'H20 Na2 Ni O18 S2'
_chemical_formula_weight         476.9
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.138(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5050(8)
_cell_length_b                   6.4812(4)
_cell_length_c                   10.0210(6)
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_cell_measurement_temperature    293
_cell_measurement_theta_max      37.31
_cell_measurement_theta_min      3.39
_cell_volume                     780.17(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       'Apex 3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  Jana2006
_computing_structure_solution    'Direct method'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.94
_diffrn_measurement_device       '\k--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22158
_diffrn_reflns_theta_full        36.55
_diffrn_reflns_theta_max         37.31
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.0302
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.100
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_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       3300(600)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.17
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_parameters     147
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_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.0049
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                2781
_reflns_number_total             3819
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d0ra00301h2.cif
_cod_data_source_block           ccdc1962425
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240119--7240120.cif.
;
_cod_original_formula_sum        'H20 Na2 Ni1 O18 S2'
_cod_database_code               7240120