[26]Hexaphyrin(1.1.1.1.0.0): an all-aza isomer of rubyrin with an inverted pyrrole subunit
Sessler, Jonathan L.; Seidel, Daniel; Bucher, Christophe; Lynch, Vincent; Chemical Communications  (2000) 1473–; doi:10.1039/b003777j

data_7111003
_publ_section_title
;
 [26]Hexaphyrin(1.1.1.1.0.0): an all-aza isomer of rubyrin with an
 inverted pyrrole subunit
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1473
_journal_paper_doi               10.1039/b003777j
_journal_year                    2000
_chemical_formula_sum            'C54 H60 Cl2 N6 O3'
_chemical_formula_weight         911.98
_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_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.591(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6415(5)
_cell_length_b                   13.3094(4)
_cell_length_c                   17.2658(8)
_cell_measurement_temperature    123(2)
_cell_volume                     4720.8(3)
_computing_cell_refinement       KappaCCD
_computing_data_collection       KappaCCD
_computing_data_reduction
;
Denzo and Scalepak (Otwinowski and Minor, 1997) 
;
_computing_molecular_graphics    'SHELXL-Plus, Siemens Analytical'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8152
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.191
_refine_ls_goodness_of_fit_obs   1.327
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_restrained_S_obs      1.327
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_obs          0.0983
_refine_ls_shift/esd_max         -0.085
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+9.8135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1835
_refine_ls_wR_factor_obs         0.1683
_reflns_number_observed          5669
_reflns_number_total             8152
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003777jsup1.cif
_cod_data_source_block           invt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+9.8135P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+9.8135P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7111003