What a difference a tail makes: 2D→2D parallel interpenetration of sheets to interpenetrated nbo networks using ditopic-4,2':6',4''-terpyridine ligands
Housecroft, Catherine E.; Constable, Edwin C.; Klein, Maximilian; Neuburger, Markus; Prescimone, Alessandro; CrystEngComm  (2017) –; doi:10.1039/C7CE00686A

data_7228254
_publ_section_title
;
 What a difference a tail makes: 2D\\rightarrow 2D parallel
 interpenetration of sheets to interpenetrated nbo networks using
 ditopic-4,2':6',4''-terpyridine ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00686A
_journal_year                    2017
_chemical_formula_moiety         '2(C27 H22 Br2 N3 O Zn), O'
_chemical_formula_sum            'C54 H44 Br4 N6 O3 Zn2'
_chemical_formula_weight         1275.36
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   35.9593(6)
_cell_length_b                   35.9593(6)
_cell_length_c                   25.1227(3)
_cell_measurement_reflns_used    144266
_cell_measurement_temperature    123
_cell_measurement_theta_max      57
_cell_measurement_theta_min      3
_cell_volume                     28133.2(7)
_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 1.000
_diffrn_measured_fraction_theta_max 0.988
_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  0.073
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            140567
_diffrn_reflns_theta_full        52.800
_diffrn_reflns_theta_max         57.463
_diffrn_reflns_theta_min         2.905
_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    1.410
_exptl_absorpt_correction_T_max  0.93
_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            yellow
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5706
_exptl_crystal_recrystallization_method
; 
 
;
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9393
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5943
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.0038672
_refine_ls_shift/su_mean         0.0005514
_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: 
 2.05 2.68 1.16 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0924
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0710
_reflns_limit_h_max              22
_reflns_limit_h_min              -44
_reflns_limit_k_max              44
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                6571
_reflns_number_total             12851
_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   0.0878
_oxford_refine_ls_scale          0.05997(17)
_oxford_reflns_number_all        12799
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c7ce00686a2.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 
;
_cod_original_cell_volume        28133.2(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7228254