Nitroprusside as a promising building block to assemble an organic-inorganic hybrid for thermo-responsive switching materials.
Qiu, Rong-Guan; Chen, Xiao-Xian; Huang, Rui-Kang; Zhou, Dong-Dong; Xu, Wei-Jian; Zhang, Wei-Xiong; Chen, Xiao-Ming; Chemical communications (Cambridge, England) 56 (2020) 5488–5491; doi:10.1039/d0cc01877e

data_7126293
_publ_section_title
;
 Nitroprusside as a promising building block to assemble an
 organic-inorganic hybrid for thermo-responsive switching materials.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5488
_journal_page_last               5491
_journal_paper_doi               10.1039/d0cc01877e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C5 Fe K N6 O, C2 H8 N'
_chemical_formula_sum            'C7 H8 Fe K N7 O'
_chemical_formula_weight         301.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.84330(10)
_cell_length_b                   8.53200(10)
_cell_length_c                   14.8241(2)
_cell_measurement_reflns_used    5726
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7590
_cell_measurement_theta_min      5.3630
_cell_volume                     1244.97(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 150.00   98
  2  \w      1.00  82.00   1.00    1.00    --   41.14 -99.00  30.00   81
  3  \w     23.00  97.00   1.00    1.00    --   41.14-125.00-180.00   74
  4  \w     25.00 110.00   1.00    4.00    --  107.79 -94.00  90.00   85
  5  \w     94.00 178.00   1.00    4.00    --  107.79 125.00 -30.00   84
  6  \w     82.00 178.00   1.00    4.00    --  107.79  45.00-150.00   96
  7  \w     82.00 178.00   1.00    4.00    --  107.79  45.00 150.00   96
  8  \w    100.00 178.00   1.00    4.00    --  107.79  82.00 -66.00   78
  9  \w     94.00 178.00   1.00    4.00    --  107.79 125.00 120.00   84
 10  \w   -114.00 -32.00   1.00    1.00    --  -41.14 -57.00  60.00   82
 11  \w   -114.00 -13.00   1.00    1.00    --  -41.14 -57.00 -60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0758569000
_diffrn_orient_matrix_UB_12      0.1153512000
_diffrn_orient_matrix_UB_13      0.0549937000
_diffrn_orient_matrix_UB_21      -0.0522756000
_diffrn_orient_matrix_UB_22      -0.1035440000
_diffrn_orient_matrix_UB_23      0.0718839000
_diffrn_orient_matrix_UB_31      0.1553238000
_diffrn_orient_matrix_UB_32      0.0215171000
_diffrn_orient_matrix_UB_33      0.0510614000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.893
_diffrn_reflns_theta_min         5.394
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.707
_exptl_absorpt_correction_T_max  0.210
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.249
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.237(8)
_refine_ls_extinction_coef       0.0026(5)
_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   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                2441
_reflns_number_total             2469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01877e2.cif
_cod_data_source_block           1_100k
_cod_depositor_comments
'Adding full bibliography for 7126293--7126304.cif.'
_cod_database_code               7126293
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C8H9FeKN6O
_shelx_estimated_absorpt_t_max   0.144
_shelx_estimated_absorpt_t_min   0.141
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.763(8)
 0.237(8)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1C,H1D,H1E)
;
_shelx_res_checksum              13797
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.231
_oxdiff_exptl_absorpt_empirical_full_min 0.638