Experimental Establishment of Mother‒Daughter Orientation Relationships and Twinning Effects in Phase Transitions: A Great Legacy from Jack Gougoutas and Peggy Etter
Posner, Shai R.; Lorson, Logan C.; Gell, Aaron R.; Foxman, Bruce M.; Crystal Growth & Design 15 (2015) 3407–; doi:10.1021/acs.cgd.5b00487

data_4513226
_publ_section_title
;
 Experimental Establishment of Mother--Daughter Orientation Relationships
 and Twinning Effects in Phase Transitions: A Great Legacy from Jack
 Gougoutas and Peggy Etter
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3407
_journal_paper_doi               10.1021/acs.cgd.5b00487
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C10 H10 Fe, B F4'
_chemical_formula_sum            'C10 H10 B F4 Fe'
_chemical_formula_weight         272.84
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-03-13
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 94.0046(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0121(2)
_cell_length_b                   12.0018(4)
_cell_length_c                   12.6356(5)
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      2.34
_cell_volume                     1060.79(6)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4735
_diffrn_reflns_theta_full        25.554
_diffrn_reflns_theta_max         30.064
_diffrn_reflns_theta_min         2.343
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             547.998
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         4735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0003593
_refine_ls_shift/su_mean         0.0000537
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.19P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0887
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0887
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3445
_reflns_number_total             4738
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.46
_oxford_diffrn_Wilson_scale      0.96
_oxford_refine_ls_r_factor_ref   0.0554
_oxford_refine_ls_scale          0.5461(9)
_oxford_reflns_number_all        4735
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
'THIS IS THE DEFAULT SETTING FOR THE TITLE, P'
_cod_data_source_file            cg5b00487_si_002.cif
_cod_data_source_block           2_II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513225--4513231.cif.
;
_cod_original_cell_volume        1060.79(4)
_cod_original_sg_symbol_H-M      'P 2/n '
_cod_original_formula_sum        'C10 H10.00 B1 F4 Fe1'
_cod_database_code               4513226