Poly-halogenated aza-bodipy dyes with improved solubility as a versatile synthetic platform for the design of photonic materials
David, Sylvain; Pilet, Guillaume; Berginc, Gérard; Andraud, Chantal; Maury, Olivier; New Journal of Chemistry 44 (2020) 13125–13130; doi:10.1039/D0NJ02631J

data_7059778
_publ_section_title
;
 Poly-halogenated aza-bodipy dyes with improved solubility as a versatile
 synthetic platform for the design of photonic materials
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13125
_journal_page_last               13130
_journal_paper_doi               10.1039/D0NJ02631J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40.67 H38 Br2 N3 O6.67'
_chemical_formula_sum            'C40.67 H38 Br2 N3 O6.67'
_chemical_formula_weight         835.23
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2020-04-29 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 94.252(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.0075(11)
_cell_length_b                   17.5214(17)
_cell_length_c                   27.658(4)
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    100
_cell_measurement_theta_max      29
_cell_measurement_theta_min      4
_cell_volume                     3869.8(9)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14248
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.697
_diffrn_reflns_theta_min         2.803
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1705.281
_exptl_crystal_size_max          0.692
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.3822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.0005113
_refine_ls_shift/su_mean         0.0000193
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 15.3 11.8 12.5 4.58 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0917
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0902
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                3601
_reflns_number_total             4753
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0613
_oxford_refine_ls_scale          1.264(5)
_oxford_reflns_number_all        3601
_cod_data_source_file            d0nj02631j2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059778--7059779.cif.

 Adding full bibliography for 7059778--7059779.cif.
;
_cod_original_cell_volume        3869.8(8)
_cod_original_sg_symbol_H-M      'I 1 2/a 1 '
_cod_database_code               7059778
_oxford_refine_reflns_threshold_expression_ref I>3.0\s(I)