Donor-extended tripodal pyrroles: encapsulation, metallation, and H-bonded tautomers
John S. Hart; Fraser J. White; Jason B. Love; Chem.Commun. 47 (2011) 5711–; doi:10.1039/c1cc11378j

data_7106412
_publ_section_title
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 Donor-extended tripodal pyrroles: encapsulation, metallation, and
 H-bonded tautomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              5711
_journal_paper_doi               10.1039/c1cc11378j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C70 H94 N12 Zn2, 2(Cl), (C4H8O)2'
_chemical_formula_sum            'C78 H110 Cl2 N12 O2 Zn2'
_chemical_formula_weight         1449.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-08T14:38:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.887(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6569(4)
_cell_length_b                   25.0290(8)
_cell_length_c                   10.9583(4)
_cell_measurement_reflns_used    11961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.1711
_cell_measurement_theta_min      3.257
_cell_volume                     3718.7(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34512
_diffrn_reflns_theta_full        73.33
_diffrn_reflns_theta_max         73.33
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.28924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.2095
_exptl_crystal_size_mid          0.1091
_exptl_crystal_size_min          0.0541
_refine_diff_density_max         1.877
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.115
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2771
_reflns_number_gt                5203
_reflns_number_total             7361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11378j.txt
_cod_data_source_block           jl0030
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               7106412