Stable 5,5'-Substituted 2,2'-Bipyrroles: Building Blocks for Macrocyclic and Materials Chemistry.
Anguera, Gonzalo; Kauffmann, Brice; Borrell, José I; Borrós, Salvador; Sánchez-García, David; The Journal of organic chemistry 82 (2017) 6904–6912; doi:10.1021/acs.joc.7b00961

data_4032730
_publ_section_title
;
 Stable 5,5'-Substituted 2,2'-Bipyrroles: Building Blocks for Macrocyclic
 and Materials Chemistry.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6904
_journal_page_last               6912
_journal_paper_doi               10.1021/acs.joc.7b00961
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C34 H28 N2 O4 S2'
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_space_group_name_Hall           '-P 1'
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b43 (Rigaku, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0377
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_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_max 0.969
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_diffrn_reflns_theta_max         68.738
_diffrn_reflns_theta_min         5.637
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
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_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         0.327
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.2270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2282
_reflns_number_total             2539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b00961_si_003.cif
_cod_data_source_block           pb2_a
_cod_original_cell_volume        709.4(9)
_cod_database_code               4032730
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              31701
_shelx_hkl_checksum              21229