Synthesis of π-extended B ← N coordinated phenanthroimidazole dimers and their linear and nonlinear optical properties.
Vanga, Mukundam; Sa, Shreenibasa; Kumari, Anupa; Murali, Anna Chandrasekar; Nayak, Prakash; Das, Ritwick; Venkatasubbaiah, Krishnan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7737–7746; doi:10.1039/d0dt01024c

data_7704342
_publ_section_title
;
 Synthesis of \p-extended B \\leftarrow N coordinated phenanthroimidazole
 dimers and their linear and nonlinear optical properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7737
_journal_page_last               7746
_journal_paper_doi               10.1039/d0dt01024c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C62 H46 B2 N4 S'
_chemical_formula_sum            'C62 H46 B2 N4 S'
_chemical_formula_weight         900.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2019-08-06 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                82.719(5)
_cell_angle_beta                 81.300(5)
_cell_angle_gamma                78.268(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0256(8)
_cell_length_b                   11.0728(11)
_cell_length_c                   23.605(2)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.16
_cell_volume                     2523.7(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24254
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         0.877
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.8811.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4041
_reflns_number_total             9227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01024c2.cif
_cod_data_source_block           kv_vmd_phethiodiemer_0m
_cod_depositor_comments
'Adding full bibliography for 7704339--7704342.cif.'
_cod_database_code               7704342
_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.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C37(H37), C36(H36), C35(H35), C30(H30), C17(H17), C7(H7), C6(H6),
 C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C27(H27), C26(H26), C20(H20),
  C19(H19), C5(H5), C4(H4), C13(H13), C12(H12), C11(H11), C10(H10), C51(H51),
 C50(H50), C49(H49), C48(H48), C47(H47), C22(H22), C23(H23), C43(H43), C42(H42),
  C41(H41), C38(H38)
2.b Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C)
;
_shelx_res_checksum              18534
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'