Multiple emissive triarylborane-A2H2 and triarylborane-Zn-A2H2 porphyrin conjugates.
P, Chinna Ayya Swamy; Thilagar, Pakkirisamy; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4688–4696; doi:10.1039/c5dt02678d

data_7038120
_publ_section_title
;
 Multiple emissive triarylborane-A2H2 and triarylborane-Zn-A2H2 porphyrin
 conjugates.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4688
_journal_page_last               4696
_journal_paper_doi               10.1039/c5dt02678d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C68 H62 B2 N4 Zn, 2.28(C H Cl3)'
_chemical_formula_sum            'C70.28 H64.28 B2 Cl6.84 N4 Zn'
_chemical_formula_weight         1294.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_audit_update_record
;
2016-01-18 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                68.791(6)
_cell_angle_beta                 84.145(7)
_cell_angle_gamma                75.664(6)
_cell_formula_units_Z            1
_cell_length_a                   8.2118(10)
_cell_length_b                   14.8870(17)
_cell_length_c                   15.0508(18)
_cell_measurement_reflns_used    6163
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.927
_cell_measurement_theta_min      0.872
_cell_volume                     1661.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9534
_diffrn_measured_fraction_theta_max 0.9534
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34434
_diffrn_reflns_theta_full        30.6293
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   EMPIRICAL
_exptl_crystal_colour            urple
_exptl_crystal_density_diffrn    1.2934
_exptl_crystal_description       needle
_exptl_crystal_F_000             670.6679
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.1789
_refine_diff_density_min         -1.0894
_refine_diff_density_rms         0.1532
_refine_ls_d_res_high            0.6975
_refine_ls_d_res_low             14.0300
_refine_ls_goodness_of_fit_ref   1.0778
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    58
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9803
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0777
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.0481
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+1.9223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2321
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              20
_reflns_limit_k_min              -18
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6161
_reflns_number_total             9803
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt02678d2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038120.cif.
;
_cod_database_code               7038120
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl11-C0AA \\sim Cl10-C0AA \\sim Cl12-C0AA
 with sigma of 0.02
3. Others
 Fixed Sof: Cl7(0.3) Cl8(0.3) Cl9(0.3) C3S(0.3) H3S(0.3) Cl1(0.38) Cl2(0.38)
 Cl3(0.38) C1S(0.38) H1S(0.38) Cl4(0.38) Cl5(0.38) Cl6(0.38) C2S(0.38)
 H2S(0.38) Cl10(0.08) Cl11(0.08) Cl12(0.08) C0AA(0.08) H1(0.08)
4.a Ternary CH refined with riding coordinates:
 C3S(H3S), C1S(H1S), C2S(H2S), C0AA(H1)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H), C3(Ha), C7(Hb), C8(Hc), C10(Hd), C12(He), C13(Hf), C15(Hg), C16(Hh),
 C19(Hi), C21(Hj), C25(Hk), C27(Hl)
4.c Idealised Me refined as rotating group:
 C29(Hm,Hn,Ho), C30(Hp,Hq,Hr), C31(Hs,Ht,Hu), C32(Hv,Hw,Hx), C33(Hy,Hz,H0aa),
 C34(H1aa,H2aa,H3aa)
;