Quaterpyrroles as building blocks for the synthesis of expanded porphyrins.
Anguera, Gonzalo; Kauffmann, Brice; Borrell, José I; Borrós, Salvador; Sánchez-García, David; Organic letters 17 (2015) 2194–2197; doi:10.1021/acs.orglett.5b00767

data_1554973
_publ_section_title
;
 Quaterpyrroles as building blocks for the synthesis of expanded
 porphyrins.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2194
_journal_page_last               2197
_journal_paper_doi               10.1021/acs.orglett.5b00767
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C70 H58 Cl6 N8 O12 S'
_chemical_formula_weight         1448.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 133.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.780(8)
_cell_length_b                   8.9173(18)
_cell_length_c                   26.953(5)
_cell_measurement_reflns_used    15277
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      2.3
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_molecular_graphics    'ShelXle (H&#x00C3;&#x00BC;bschle, 2011)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.973
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_diffrn_reflns_limit_h_max       45
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_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.231
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_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    3.206
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_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       plate
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.63(6)
_refine_ls_extinction_coef       0.00000
_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_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8079
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1172
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2834
_refine_ls_wR_factor_ref         0.3225
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                4864
_reflns_number_total             8079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00767_si_005.cif
_cod_data_source_block           compound28r4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6596(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1554973
_shelxl_version_number           2013-4
_shelx_res_checksum              63446
_shelx_hkl_checksum              99130