Beyond Single-Wavelength SHG Measurements: Spectrally-Resolved SHG Studies of Tetraphosphonate Ester Coordination Polymers.
Zaręba, Jan K; Białek, Michał J; Janczak, Jan; Nyk, Marcin; Zoń, Jerzy; Samoć, Marek; Inorganic chemistry 54 (2015) 10568–10575; doi:10.1021/acs.inorgchem.5b01939

data_4346684
_publ_section_title
;
 Beyond Single-Wavelength SHG Measurements: Spectrally-Resolved SHG
 Studies of Tetraphosphonate Ester Coordination Polymers.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10568
_journal_page_last               10575
_journal_paper_doi               10.1021/acs.inorgchem.5b01939
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C123 H176 Br12 Co6 O40 P12'
_chemical_formula_sum            'C123 H176 Br12 Co6 O40 P12'
_chemical_formula_weight         3978.78
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.646(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.7866(10)
_cell_length_b                   13.3229(6)
_cell_length_c                   30.6930(15)
_cell_measurement_reflns_used    2753
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.86
_cell_volume                     8353.7(7)
_computing_cell_refinement
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wroc\/law, Poland
;
_computing_data_collection
;
Oxford Diffraction Poland (2006). CrysAlis CCD, Version
171.32.6, Wroc\/law, Poland
;
_computing_data_reduction
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wroc\/law, Poland
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'KUMA KM-4 with area CCD detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.2431
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            51473
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  0.5578
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Oxford Diffraction Poland (2006). CrysAlis Red, Version
171.32.6, Wroc\/law, Poland
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      1.58
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_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         20468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                10687
_reflns_number_total             20468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5b01939_si_002.cif
_cod_data_source_block           1BR
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4346684