Bridged bis-BODIPYs: their synthesis, structures and properties.
Kesavan, Praseetha E.; Das, Sudipta; Lone, Mohsin Y.; Jha, Prakash C.; Mori, Shigeki; Gupta, Iti; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17209–17221; doi:10.1039/c5dt01925g

data_7036272
_publ_section_title
;
 Bridged bis-BODIPYs: their synthesis, structures and properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17209
_journal_page_last               17221
_journal_paper_doi               10.1039/c5dt01925g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H25 B2 F4 N5'
_chemical_formula_sum            'C36 H25 B2 F4 N5'
_chemical_formula_weight         625.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc13hysb
_audit_update_record
;
2014-10-09 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.599(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   9.399(4)
_cell_length_c                   13.496(7)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.06
_cell_measurement_theta_min      2.33
_cell_volume                     2981(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_publication_material  'CrystalStructure 4.1'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24454
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.334
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_exptl_absorpt_coefficient_mu    0.100
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_exptl_absorpt_correction_T_min  0.851
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.030
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_refine_diff_density_max         0.342
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_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3597
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0867
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_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^)+(0.0570P)^2^+2.4655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3004
_reflns_number_total             3597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01925g2.cif
_cod_data_source_block           ProfFuruta
_cod_depositor_comments
'Adding full bibliography for 7036270--7036272.cif.'
_cod_database_code               7036272
_shelx_estimated_absorpt_t_min   0.973
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_shelx_res_checksum              41561