#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:38:46 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707130.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707130
loop_
_publ_author_name
'Joos, Markus'
'Conrad, Maurice'
'Merkle, Rotraut'
'Schleid, Thomas'
'Maier, Joachim'
'Dinnebier, Robert E.'
'Bette, Sebastian'
_publ_section_title
;
 Synthesis, characterization and thermal behaviour of solid phases in the
 quasi-ternary system Mg(SCN)₂-H₂O-THF.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6949
_journal_page_last               6961
_journal_paper_doi               10.1039/d1dt00469g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C N S), Mg, 4(H2 O)'
_chemical_formula_sum            'C2 H8 Mg N2 O4 S2'
_chemical_formula_weight         212.539
_chemical_name_common            'Mg(SCN)2 4H2O'
_chemical_name_mineral           ?MgSCN2-4H2O?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           TOPAS
_audit_update_record
;
2021-01-11 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6503(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.49473(6)
_cell_length_b                   9.02960(9)
_cell_length_c                   7.87213(7)
_cell_measurement_temperature    295
_cell_volume                     487.997(8)
_diffrn_ambient_temperature      295
_diffrn_detector
; 
 Lynx Eye 1mm  
;
_diffrn_measurement_device_type  Stoe-Stadi-P
_diffrn_radiation_monochromator
'Johannson Ge(111) primary beam monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_source_type              Cu-tube
_exptl_absorpt_process_details
;   
 ?
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_description       'microcrystalline powder'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location
; 
'Stoe Stadi P, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        0.0
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_data_reduction     binning
_pd_proc_info_excluded_regions
;
 ?
;
_pd_proc_ls_background_function
;   
'Chebyshev polynomial'
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 Fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0252
_pd_proc_ls_prof_wR_expected     0.0003
_pd_proc_ls_prof_wR_factor       0.0332
_pd_spec_mounting
; 
'0.5 mm glass capillary'
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_parameters     45
_refine_ls_R_Fsqd_factor         0.0198
_cod_data_source_file            d1dt00469g2.cif
_cod_data_source_block           MgSCN2-4H2O
_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.

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

 Adding full bibliography for 7707128--7707132.cif.
;
_cod_original_cell_volume        487.998(8)
_cod_original_sg_symbol_H-M      P121/a1
_cod_database_code               7707130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x+1/2, y+1/2, -z '
'-x, -y, -z '
'x+1/2, -y+1/2, z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Mg1 Mg+2 2 a 0 0 0 1 3.00(7)
O1 O-2 4 e 0.0633(2) 0.10961(18) -0.2140(2) 1 2.65(5)
O2 O-2 4 e 0.2793(2) 0.9130(2) 0.1068(3) 1 2.65(5)
S11 S 4 e 0.8183(5) 0.5658(5) 0.5969(6) 1 3.00(4)
C11 C 4 e 0.8643(4) 0.7123(4) 0.7314(4) 1 3.00(4)
N11 N 4 e 0.8966(4) 0.8152(2) 0.8259(3) 1 3.00(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Mg1 N1 89.66(7) 1_555 1_555 1_555
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Mg1 O1 2.164(2) 2
