Two-Photon Absorption and Fluorescence in Micrometer-Sized Single Crystals of a Rhodamine B Coordinated Metal‒Organic Framework
Gupta, Mayank; Kottilil, Dileep; Tomar, Kapil; Lu, Shunbin; Vijayan, C.; Ji, Wei; Bharadwaj, Parimal K.; ACS Applied Nano Materials 1 (2018) 5408–; doi:10.1021/acsanm.8b01469

data_4516654
_publ_section_title
;
 Two-Photon Absorption and Fluorescence in Micrometer-Sized Single
 Crystals of a Rhodamine B Coordinated Metal--Organic Framework
;
_journal_issue                   10
_journal_name_full               'ACS Applied Nano Materials'
_journal_page_first              5408
_journal_paper_doi               10.1021/acsanm.8b01469
_journal_volume                  1
_journal_year                    2018
_chemical_formula_moiety         'C51 H43 N3 O11 Zn2, 3(C3 H7 N O), C3 H4 N O'
_chemical_formula_sum            'C63 H68 N7 O15 Zn2'
_chemical_formula_weight         1294.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5267(16)
_cell_length_b                   18.2686(12)
_cell_length_c                   29.5609(19)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.54
_cell_volume                     13245.3(15)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2016/4)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            152674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.115
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.683
_refine_diff_density_min         -3.045
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12318
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.1025
_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^)+222.6276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2238
_refine_ls_wR_factor_ref         0.2306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10890
_reflns_number_total             12318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            an8b01469_si_002.cif
_cod_data_source_block           20janbh
_cod_database_code               4516654
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Rotating group:
 N1(H1A,H1B)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C40(H40A,H40B), C42(H42A,H42B), C49(H49A,H49B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C19(H19), C28(H28), C26(H26), C29(H29), C44(H44), C5(H5), C47(H47),
 C36(H36), C7(H7), C39(H39), C12(H12), C27(H27), C21(H21), C3(H3), C17(H17),
 C37(H37), C45(H45), C54(H54), C57(H57), C61(H61), C64(H64)
3.d Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C15(H15A,H15B,H15C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C58(H58A,
 H58B,H58C), C56(H56A,H56B,H56C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C63(H63A,H63B,H63C)
;
_shelx_res_checksum              51175
_shelx_hkl_checksum              46146
_shelx_fab_checksum              53557
_olex2_submission_special_instructions 'No special instructions were received'