Supramolecular coordination polymers using a close to ‘V-shaped’ fluorescent 4-amino-1,8-naphthalimide Tröger’s base scaffold
Gunnlaugsson, Thorfinnur; Shanmugaraju, Sankarasekaran; Hawes, Chris Samuel; Savyasachi, A. J.; Blasco, Salvador; Kitchen, Jonathan A.; Chem. Commun.  (2017) –; doi:10.1039/C7CC07333J

data_7120826
_publ_section_title
;
 Supramolecular coordination polymers using a close to
 &#x2018;V-shaped&#x2019; fluorescent 4-amino-1,8-naphthalimide
 Tr\"oger&#x2019;s base scaffold
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC07333J
_journal_year                    2017
_chemical_formula_moiety         'C39 H26 Cl2 Co N6 O4'
_chemical_formula_sum            'C39 H26 Cl2 Co N6 O4'
_chemical_formula_weight         772.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-08-14 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5714(13)
_cell_length_b                   17.6017(14)
_cell_length_c                   28.163(2)
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      47.156
_cell_measurement_theta_min      2.961
_cell_volume                     7719.0(10)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.463
_diffrn_reflns_theta_min         2.960
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.147
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0878 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.7671.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       rod
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1797P)^2^+4.0706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.3083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3971
_reflns_number_total             7087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07333j2.cif
_cod_data_source_block           TB_Co_CP
_cod_original_cell_volume        7718.9(11)
_cod_database_code               7120826
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.554
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C2-C6
 1.35 with sigma of 0.02
 C7-C6 = C4-C3 = C7-C8 = C4-C5 = C8-N1 = C5-N1 = C3-C2
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7(0.5) C8(0.5) H8(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C37(H37A,H37B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13),
 C14(H14), C18(H18), C28(H28), C29(H29), C30(H30), C34(H34), C39(H39), C40(H40),
  C41(H41), C42(H42)
;
_shelx_res_checksum              47772
_shelx_fab_checksum              16660
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'