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_7704341
_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         'C70 H68 B2 N4'
_chemical_formula_sum            'C70 H68 B2 N4'
_chemical_formula_weight         986.90
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-17
_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                90
_cell_angle_beta                 95.378(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7657(16)
_cell_length_b                   17.7131(16)
_cell_length_c                   38.891(3)
_cell_measurement_reflns_used    7447
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.36
_cell_volume                     11498.7(18)
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            28794
_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         28.478
_diffrn_reflns_theta_min         1.676
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.9230.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       needle
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         14456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1124P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8399
_reflns_number_total             14456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01024c2.cif
_cod_data_source_block           try
_cod_depositor_comments
'Adding full bibliography for 7704339--7704342.cif.'
_cod_database_code               7704341
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C63(H63A,H63B), C62(H62A,H62B), C22(H22A,H22B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C66(H66A,H66B),
 C64(H64A,H64B)
2.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C57(H57), C37(H37), C36(H36), C30(H30), C21(H21), C20(H20), C4(H4),
 C5(H5), C6(H6), C7(H7), C13(H13), C12(H12), C11(H11), C10(H10), C32(H32),
 C33(H33), C60(H60), C61(H61), C53(H53), C52(H52), C51(H51), C50(H50), C47(H47),
  C46(H46), C45(H45), C44(H44), C40(H40), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C27(H27A,H27B,H27C), C71(H71A,H71B,H71C), C70(H70A,H70B,
 H70C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C)
;
_shelx_res_checksum              30267
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'