Weak intermolecular hydrogen and halogen interactions in an isomorphous halogen series of pseudoterpyridine Zn^II^ complexes
Dumitru, Florina; Legrand, Yves-Marie; Barboiu, Mihail; van der Lee, Arie; Acta Crystallographica Section B 69 (2013) 43–54; doi:10.1107/S0108768112050434

data_2105316
_publ_section_title
;
 Weak intermolecular hydrogen and halogen interactions in an isomorphous
 halogen series of pseudoterpyridine Zn^II^ complexes
;
_journal_coeditor_code           EB5021
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              43
_journal_page_last               54
_journal_paper_doi               10.1107/S0108768112050434
_journal_volume                  69
_journal_year                    2013
_chemical_formula_moiety         'C38 H26 Br4 N6 Zn, 2(C F3 O3 S)'
_chemical_formula_sum            'C40 H26 Br4 F6 N6 O6 S2 Zn'
_chemical_formula_weight         1249.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                83.959(6)
_cell_angle_beta                 88.508(5)
_cell_angle_gamma                89.483(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2631(6)
_cell_length_b                   10.4481(8)
_cell_length_c                   22.1315(17)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    175
_cell_measurement_theta_max      32.7368
_cell_measurement_theta_min      1.8419
_cell_volume                     2359.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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      175
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Agilent Technologies, Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39589
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         32.944
_diffrn_reflns_theta_min         1.851
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.24
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         15623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.0004020
_refine_ls_shift/su_mean         0.0000118
_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:
 24.5 6.90 13.3 14.3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1402
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                15623
_reflns_number_total             15623
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            eb5021.cif
_cod_data_source_block           L33
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2105316
_cod_database_fobs_code          2105316