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_7228253
_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_compound_source        'Max Klein'
_chemical_formula_moiety         'C58 H72 Cl4 N6 O4 Zn2'
_chemical_formula_sum            'C58 H72 Cl4 N6 O4 Zn2'
_chemical_formula_weight         1189.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-09-18
_audit_creation_method           CRYSTALS_ver_14.61_build_5555
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.074(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.777(2)
_cell_length_b                   11.6382(9)
_cell_length_c                   23.8738(17)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     5772.8(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34161
_diffrn_reflns_theta_full        70.240
_diffrn_reflns_theta_max         70.247
_diffrn_reflns_theta_min         3.703
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2488
_exptl_crystal_recrystallization_method
; 
CHCl3 / MeOH 
;
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7625
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5318
_refine_ls_number_restraints     332
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.0027958
_refine_ls_shift/su_mean         0.0000850
_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: 
 4.85 6.22 1.57 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1726
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1726
_reflns_limit_h_max              25
_reflns_limit_h_min              -24
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5077
_reflns_number_total             5360
_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   0.0747
_oxford_refine_ls_scale          0.047985(11)
_oxford_reflns_number_all        5330
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'C2c in C2/c'
_cod_data_source_file            c7ce00686a2.cif
_cod_data_source_block           JMK271_2_123K
_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_sg_symbol_H-M      'C 2/c '
_cod_database_code               7228253