The Different Faces of 4'-Pyrimidinyl-Functionalized 4,2':6',4''-Terpyridines: Metal-Organic Assemblies from Solution and on Au(111) and Cu(111) Surface Platforms.
Nijs, Thomas; Klein, Y. Maximilian; Mousavi, S. Fatemeh; Ahsan, Aisha; Nowakowska, Sylwia; Constable, Edwin C.; Housecroft, Catherine E.; Jung, Thomas A.; Journal of the American Chemical Society 140 (2018) 2933–2939; doi:10.1021/jacs.7b12624

data_4131897
_publ_section_title
;
 The Different Faces of 4'-Pyrimidinyl-Functionalized
 4,2':6',4''-Terpyridines: Metal-Organic Assemblies from Solution and on
 Au(111) and Cu(111) Surface Platforms.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2933
_journal_page_last               2939
_journal_paper_doi               10.1021/jacs.7b12624
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C25 H28 Cu1 F3 N5 O6 S1'
_chemical_formula_sum            'C25 H28 Cu F3 N5 O6 S'
_chemical_formula_weight         647.13
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 93.221(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3589(2)
_cell_length_b                   19.2305(3)
_cell_length_c                   19.2279(4)
_cell_measurement_reflns_used    77482
_cell_measurement_temperature    123
_cell_measurement_theta_max      58
_cell_measurement_theta_min      3
_cell_volume                     2716.74(10)
_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      123
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_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  0.065
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50738
_diffrn_reflns_theta_full        52.800
_diffrn_reflns_theta_max         57.323
_diffrn_reflns_theta_min         2.830
_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    5.221
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0011079
_refine_ls_shift/su_mean         0.0000447
_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: 
 11.0 14.3 4.05 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1090
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1090
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4419
_reflns_number_total             5511
_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   0.0577
_oxford_refine_ls_scale          0.27589(18)
_oxford_reflns_number_all        5490
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            ja7b12624_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2716.74(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C25 H28 Cu1 F3 N5 O6 S1'
_cod_database_code               4131897