Role of Symmetry Breaking in the Structural Trapping of Light-Induced Excited Spin States
Kulmaczewski, Rafal; Trzop, Elzbieta; Kershaw Cook, Laurence J.; Collet, Eric; CHASTANET, Guillaume; Halcrow, Malcolm; Chemical Communications  (2017) –; doi:10.1039/C7CC07990G

data_7120907
_publ_section_title
;
 Role of Symmetry Breaking in the Structural Trapping of Light-Induced
 Excited Spin States
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC07990G
_journal_year                    2017
_chemical_formula_moiety         'C28 H30 Fe N10 S2, 2(B F4), H2 O'
_chemical_formula_sum            'C28 H32 B2 F8 Fe N10 O S2'
_chemical_formula_weight         818.22
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-07-28 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.531(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2276(5)
_cell_length_b                   11.8791(3)
_cell_length_c                   15.0082(4)
_cell_measurement_reflns_used    6163
_cell_measurement_temperature    20
_cell_measurement_theta_max      31.0630
_cell_measurement_theta_min      3.2620
_cell_volume                     3520.35(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.37.31c (Rigaku OD, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury3.9 (2016)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      20.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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      0.00  38.00   1.00    7.50    --  -33.81   0.00  90.00   38
  2  \w    -55.00 -11.00   1.00    7.50    --  -33.81  38.00 150.00   44
  3  \w    -73.00 -29.00   1.00    7.50    --  -33.81 -38.00 -30.00   44
  4  \w     58.00 109.00   1.00    7.50    --   35.69 178.00 -30.00   51
  5  \w     57.00 107.00   1.00    7.50    --   35.69 178.00-120.00   50
  6  \w   -109.00 -33.00   1.00    7.50    --  -33.81   0.00  90.00   76
  7  \w      0.00  38.00   1.00    7.50    --  -33.81   0.00  90.00   38
  8  \w    -55.00 -11.00   1.00    7.50    --  -33.81  38.00 150.00   44
  9  \w    -73.00 -29.00   1.00    7.50    --  -33.81 -38.00 -30.00   44
 10  \w     58.00 109.00   1.00    7.50    --   35.69 178.00 -30.00   51
 11  \w     57.00 107.00   1.00    7.50    --   35.69 178.00-120.00   50
 12  \w   -109.00 -33.00   1.00    7.50    --  -33.81   0.00  90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270299000
_diffrn_orient_matrix_UB_12      -0.0359913000
_diffrn_orient_matrix_UB_13      -0.0045677000
_diffrn_orient_matrix_UB_21      0.0235032000
_diffrn_orient_matrix_UB_22      0.0385384000
_diffrn_orient_matrix_UB_23      0.0254935000
_diffrn_orient_matrix_UB_31      -0.0023965000
_diffrn_orient_matrix_UB_32      -0.0280961000
_diffrn_orient_matrix_UB_33      0.0409061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         3.082
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7685
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0303P)^2^+0.5219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5325
_reflns_number_total             7685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07990g1.cif
_cod_data_source_block           rk137H2OPI_020K
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120907
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32