Strong intramolecular calcium-π interactions with aryl substituents - requirements and limitations.
Loh, Claas; Seupel, Susanne; Koch, Alexander; Görls, Helmar; Krieck, Sven; Westerhausen, Matthias; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14440–14449; doi:10.1039/c4dt00949e

data_7031525
_publ_section_title
;
 Strong intramolecular calcium-\p interactions with aryl substituents -
 requirements and limitations.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14440
_journal_page_last               14449
_journal_paper_doi               10.1039/c4dt00949e
_journal_volume                  43
_journal_year                    2014
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_cell_angle_beta                 110.311(1)
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_cell_volume                     2192.93(9)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -44
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.068
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_refine_ls_number_reflns         4975
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_refine_ls_R_factor_all          0.0436
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.7182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
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_reflns_number_gt                4591
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00949e2.cif
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_cod_depositor_comments
'Adding full bibliography for 7031525--7031529.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7031525