Nanosheets of Two-Dimensional Neutral Coordination Polymers Based on Near-Infrared-Emitting Lanthanides and a Chlorocyananilate Ligand
Ashoka Sahadevan, Suchithra; Monni, Noemi; Abhervé, Alexandre; Marongiu, Daniela; Sarritzu, Valerio; Sestu, Nicola; Saba, Michele; Mura, Andrea; Bongiovanni, Giovanni; Cannas, Carla; Quochi, Francesco; Avarvari, Narcis; Mercuri, Maria Laura; Chemistry of Materials 30 (2018) 6575–; doi:10.1021/acs.chemmater.8b03399

data_4003390
_publ_section_title
;
 Nanosheets of Two-Dimensional Neutral Coordination Polymers Based on
 Near-Infrared-Emitting Lanthanides and a Chlorocyananilate Ligand
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6575
_journal_paper_doi               10.1021/acs.chemmater.8b03399
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety
'Er2 C21 N3 O12 Cl3, C18 H42 N6 O6, C2 H4 Cl4'
_chemical_formula_sum            'C41 H46 Cl7 Er2 N9 O18'
_chemical_formula_weight         1535.54
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.075(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7965(4)
_cell_length_b                   22.5774(8)
_cell_length_c                   17.9680(8)
_cell_measurement_reflns_used    5986
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3050
_cell_measurement_theta_min      3.7490
_cell_volume                     5541.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11988
_diffrn_reflns_theta_full        74.01
_diffrn_reflns_theta_max         74.01
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    9.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5493
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+43.0565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                4820
_reflns_number_total             5493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03399_si_004.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4003390
_oxdiff_exptl_absorpt_empirical_full_min 0.814
_oxdiff_exptl_absorpt_empirical_full_max 1.585
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;