Anion Binding in Water Drives Structural Adaptation in an Azaphosphatrane-Functionalized Fe(II)4L4 Tetrahedron.
Zhang, Dawei; Ronson, Tanya K.; Mosquera, Jesús; Martinez, Alexandre; Guy, Laure; Nitschke, Jonathan R.; Journal of the American Chemical Society 139 (2017) 6574–6577; doi:10.1021/jacs.7b02950

data_4126024
_publ_section_title
;
 Anion Binding in Water Drives Structural Adaptation in an
 Azaphosphatrane-Functionalized Fe(II)4L4 Tetrahedron.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6574
_journal_page_last               6577
_journal_paper_doi               10.1021/jacs.7b02950
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C180 H184 Fe4 N40 P4, 10.5(C F3 O3 S0.60), 1.5(P F6)'
_chemical_formula_sum            'C190.5 H184 F40.5 Fe4 N40 O31.5 P5.5 S10.5'
_chemical_formula_weight         5037.63
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
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_cell_length_c                   85.271(4)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      88.858
_cell_measurement_theta_min      5.830
_cell_volume                     102273(8)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            53746
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        44.526
_diffrn_reflns_theta_max         44.526
_diffrn_reflns_theta_min         2.915
_exptl_absorpt_coefficient_mu    3.746
_exptl_absorpt_correction_T_max  0.7488
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
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_refine_diff_density_min         -0.644
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10071
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_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1078
_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^)+(0.1114P)^2^+3339.7393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.2780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8700
_reflns_number_total             10071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02950_si_002.cif
_cod_data_source_block           jnb219_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4126024.cif.
;
_cod_original_formula_sum
'C190.50 H184 F40.50 Fe4 N40 O31.50 P5.50 S10.50'
_cod_database_code               4126024
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.754
_shelx_res_checksum              13279
_shelx_hkl_checksum              64565
_shelx_fab_checksum              37541