Guest-Activated Forbidden Tilts in a Molecular Perovskite Analogue.
Duyker, Samuel G.; Hill, Joshua A.; Howard, Christopher J.; Goodwin, Andrew L.; Journal of the American Chemical Society 138 (2016) 11121–11123; doi:10.1021/jacs.6b06785

data_4130792
_publ_section_title
;
 Guest-Activated Forbidden Tilts in a Molecular Perovskite Analogue.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11121
_journal_page_last               11123
_journal_paper_doi               10.1021/jacs.6b06785
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C6 Fe N6 Sr, 2(H4 N)'
_chemical_formula_sum            'C6 H8 Fe N8 Sr'
_chemical_formula_weight         335.65
_chemical_melting_point          ?
_chemical_name_systematic
;
ammonium strontium hexacyanoferrate(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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     other
_audit_creation_date             2016-03-19
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 90.336(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.4087(4)
_cell_length_b                   7.5926(4)
_cell_length_c                   10.7605(6)
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    300
_cell_measurement_theta_max      77
_cell_measurement_theta_min      8
_cell_volume                     605.28(6)
_computing_cell_refinement
'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8375
_diffrn_reflns_theta_full        75.505
_diffrn_reflns_theta_max         77.046
_diffrn_reflns_theta_min         7.138
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.341
_exptl_absorpt_correction_T_max  0.564
_exptl_absorpt_correction_T_min  0.358
_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            'pale green'
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0151
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1276
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.0000555
_refine_ls_shift/su_mean         0.0000078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 1.14P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1154
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1154
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                890
_reflns_number_total             1276
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      0.03
_oxford_refine_ls_r_factor_ref   0.0575
_oxford_refine_ls_scale          6.3(3)
_oxford_reflns_number_all        1276
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 016sgd15_64_300
_cod_data_source_file            ja6b06785_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C6 H8 Fe1 N8 Sr1'
_cod_database_code               4130792
_oxdiff_exptl_absorpt_empirical_full_min 0.661
_oxdiff_exptl_absorpt_empirical_full_max 2.018
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;