Order‒disorder phase transition in the first thiocyanate-bridged double perovskite-type coordination polymer: [NH4]2[NiCd(SCN)6]
Xie, Kai-Ping; Xu, Wei-Jian; He, Chun-Ting; Huang, Bo; Du, Zi-Yi; Su, Yu-Jun; Zhang, Wei-Xiong; Chen, Xiao-Ming; CrystEngComm 18 (2016) 4495–; doi:10.1039/C6CE00898D

data_7225149
_publ_section_title
;
 Order--disorder phase transition in the first thiocyanate-bridged double
 perovskite-type coordination polymer: [NH4]2[NiCd(SCN)6]
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4495
_journal_paper_doi               10.1039/C6CE00898D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '0.5(C12 Cd2 N12 Ni2 S12), 2(H4 N)'
_chemical_formula_sum            'C6 H8 Cd N8 Ni S6'
_chemical_formula_weight         555.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.136(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7522(4)
_cell_length_b                   8.6342(4)
_cell_length_c                   12.1410(6)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     917.47(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
    Number of images: 234
               Slice: -77.0000 - 40.0000
         Image width: 0.5000
            Exp time: 100.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: -108.0000
                 XTD: 45.2613
              2theta: 13.1969
scan:
    Number of images: 230
               Slice: -12.0000 - 103.0000
         Image width: 0.5000
            Exp time: 100.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 36.0000
                 XTD: 45.2613
              2theta: 13.1969
scan:
    Number of images: 137
               Slice: -12.0000 - 56.5000
         Image width: 0.5000
            Exp time: 100.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: -108.0000
                 XTD: 45.2613
              2theta: 13.1969
scan:
    Number of images: 120
               Slice: -11.0000 - 49.0000
         Image width: 0.5000
            Exp time: 100.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: -180.0000
                 XTD: 45.2613
              2theta: 13.1969
scan:
    Number of images: 112
               Slice: -77.0000 - -21.0000
         Image width: 0.5000
            Exp time: 100.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 108.0000
                 XTD: 45.2613
              2theta: 13.1969
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Pilatus 300K
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.054958
_diffrn_orient_matrix_UB_12      -0.091081
_diffrn_orient_matrix_UB_13      -0.041712
_diffrn_orient_matrix_UB_21      -0.085852
_diffrn_orient_matrix_UB_22      -0.016923
_diffrn_orient_matrix_UB_23      -0.076162
_diffrn_orient_matrix_UB_31      0.038871
_diffrn_orient_matrix_UB_32      0.048185
_diffrn_orient_matrix_UB_33      -0.054524
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8682
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_min         3.713
_diffrn_source                   MicroMax003_Mo
_diffrn_source_current           0.6
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.872
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.077(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.4910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1985
_reflns_number_total             2084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00898d4.cif
_cod_data_source_block           298k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225148--7225149.cif.
;
_cod_database_code               7225149
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All N(H,H,H,H) groups
2. Others
 Sof(N4')=Sof(H4'A)=Sof(H4'B)=Sof(H4'C)=Sof(H4'D)=1-FVAR(1)
 Sof(N4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(H4D)=FVAR(1)
3.a Riding coordinates:
 N4(H4A,H4B,H4C,H4D), N4'(H4'A,H4'B,H4'C,H4'D)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'