Twinning of three Fe-PNP pincer complexes interpreted according to order‒disorder (OD) theory
Bichler, Bernhard; Holzhacker, Christian; Glatz, Mathias; Stöger, Berthold; Kirchner, Karl; Acta Crystallographica Section B 71 (2015) 524–534; doi:10.1107/S2052520615015097

data_2107481
_publ_section_title
;
 Twinning of three Fe-PNP pincer complexes interpreted according to
 order--disorder (OD) theory
;
_journal_coeditor_code           UM5003
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              524
_journal_page_last               534
_journal_paper_doi               10.1107/S2052520615015097
_journal_volume                  71
_journal_year                    2015
_chemical_formula_sum            'C14 H25 Br2 Fe N3 O P2'
_chemical_formula_weight         529
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.999(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2939(16)
_cell_length_b                   11.7224(18)
_cell_length_c                   18.307(3)
_cell_measurement_reflns_used    5440
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.3
_cell_volume                     1986.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX 2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement
'JANA20006 (Pet\<r\'i\<cek, M. Du\<sek & L. Palatinus, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.71
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13162
_diffrn_reflns_theta_full        11.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            'translucent blue'
_exptl_crystal_density_diffrn    1.7678
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.93
_refine_diff_density_min         -2.09
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         12579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.0356
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                6782
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            um5003sup1.cif
_cod_data_source_block           Fe_PNP-Et_Br2_CO
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C14 H25 Br2 Fe1 N3 O1 P2'
_cod_database_code               2107481