Linear MgCp*<sub>2</sub> vs Bent CaCp*<sub>2</sub>: London Dispersion, Ligand-Induced Charge Localizations, and Pseudo-Pregostic C-H···Ca Interactions.
Pal, Rumpa; Mebs, Stefan; Shi, Ming W.; Jayatilaka, Dylan; Krzeszczakowska, Joanna M.; Malaspina, Lorraine A.; Wiecko, Michal; Luger, Peter; Hesse, Malte; Chen, Yu-Sheng; Beckmann, Jens; Grabowsky, Simon; Inorganic chemistry 57 (2018) 4906–4920; doi:10.1021/acs.inorgchem.7b03079

data_4349450
_publ_contact_author
;
  Prof. Dr. Simon Grabowsky
  Universit&#x00C3;&#x00A4;t Bremen
  Fachbereich 2 - Biologie/Chemie 
  Institut f&#x00C3;&#x00BC;r Anorganische Chemie und Kristallographie
  Leobener Str. NW 2, A4036
  28359 Bremen
  Germany
;
_publ_section_title
;
 Linear MgCp*<sub>2</sub> vs Bent CaCp*<sub>2</sub>: London Dispersion,
 Ligand-Induced Charge Localizations, and Pseudo-Pregostic
 C-H&#x00B7;&#x00B7;&#x00B7;Ca Interactions.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4906
_journal_page_last               4920
_journal_paper_doi               10.1021/acs.inorgchem.7b03079
_journal_volume                  57
_journal_year                    2018
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C20 H30 Ca'
_chemical_formula_sum            'C20 H30 Ca'
_chemical_formula_weight         310.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-2-5
_audit_creation_method           'Tonto 17.12.12 github v. daf061c'
_cell_angle_alpha                90
_cell_angle_beta                 96.2650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6254(3)
_cell_length_b                   12.2852(4)
_cell_length_c                   30.7537(9)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    12(1)
_cell_measurement_theta_max      62.16
_cell_measurement_theta_min      4.58
_cell_measurement_wavelength     0.41328
_cell_volume                     3614.91(19)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker XPREP and SADABS'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      12(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            136591
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         17.169
_diffrn_reflns_theta_min         1.237
_diffrn_source                   synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_reflns_Friedel_coverage         0
_reflns_number_gt                9754
_reflns_number_total             11048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b03079_si_004.cif
_cod_data_source_block           CaCp2_IAM_070_elongated
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4349450