Chiral macrocyclic terpyridine complexes.
Brandl, Thomas; Hoffmann, Viktor; Pannwitz, Andrea; Häussinger, Daniel; Neuburger, Markus; Fuhr, Olaf; Bernhard, Stefan; Wenger, Oliver S.; Mayor, Marcel; Chemical science 9 (2018) 3837–3843; doi:10.1039/c7sc05285e

data_1549123
_publ_section_title
;
 Chiral macrocyclic terpyridine complexes.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              3837
_journal_page_last               3843
_journal_paper_doi               10.1039/c7sc05285e
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C62 H34 Fe N6, 2(F6 P)'
_chemical_formula_sum            'C62 H34 F12 Fe N6 P2'
_chemical_formula_weight         1208.76
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-02-21 deposited with the CCDC.
2018-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5449(3)
_cell_length_b                   55.4159(8)
_cell_length_c                   10.2412(15)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    193
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     15632(2)
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_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      193
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            60208
_diffrn_reflns_theta_full        58.230
_diffrn_reflns_theta_max         60.031
_diffrn_reflns_theta_min         2.775
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_source_voltage           70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4895.987
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983), 2159 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.488(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0494
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0079754
_refine_ls_shift/su_mean         0.0003446
_refine_ls_structure_factor_coef F
_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: 
 0.513 0.522 0.217 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0455
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0419
_reflns_limit_h_max              35
_reflns_limit_h_min              0
_reflns_limit_k_max              71
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -7
_reflns_number_gt                5766
_reflns_number_total             6558
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0355
_oxford_refine_ls_scale          0.07386(9)
_oxford_reflns_number_all        6529
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c7sc05285e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 1549123--1549124.cif.
;
_cod_original_formula_sum        'C62 H34 F12 Fe1 N6 P2'
_cod_database_code               1549123
_platon_squeeze_void_probe_radius 1.20