Tuning the iron redox state inside a microporous porphyrinic metal organic framework.
Abeykoon, Brian; Grenèche, Jean-Marc; Jeanneau, Erwann; Chernyshov, Dmitry; Goutaudier, Christelle; Demessence, Aude; Devic, Thomas; Fateeva, Alexandra; Dalton transactions (Cambridge, England : 2003) 46 (2017) 517–523; doi:10.1039/c6dt04208b

data_7041361
_publ_section_title
;
 Tuning the iron redox state inside a microporous porphyrinic metal
 organic framework.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              517
_journal_page_last               523
_journal_paper_doi               10.1039/c6dt04208b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C52 H24 Fe3 N22 O2'
_chemical_formula_sum            'C52 H24 Fe3 N22 O2'
_chemical_formula_weight         1156.48
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7530(2)
_cell_length_b                   35.2750(11)
_cell_length_c                   19.2653(9)
_cell_measurement_reflns_used    2205
_cell_measurement_temperature    250
_cell_measurement_theta_max      31.6920
_cell_measurement_theta_min      3.1070
_cell_volume                     4589.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      250
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.95374
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7596
_diffrn_reflns_theta_full        25.080
_diffrn_reflns_theta_max         31.747
_diffrn_reflns_theta_min         2.101
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    0.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9586
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.0002419
_refine_ls_shift/su_mean         0.0000169
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 147. 224. 117. 31.6 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1349
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1349
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              38
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1344
_reflns_number_total             1618
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      9.28
_oxford_refine_ls_r_factor_ref   0.0611
_oxford_refine_ls_scale          0.5498(18)
_oxford_reflns_number_all        1601
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c6dt04208b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041360--7041361.cif.'
_cod_original_sg_symbol_H-M      'C m m m '
_cod_database_code               7041361
_oxdiff_exptl_absorpt_empirical_full_min 0.738
_oxdiff_exptl_absorpt_empirical_full_max 1.496
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;