Preservation of Chirality and Polarity between Chiral and Polar Building Units in the Solid State
Romain Gautier; Kenneth R. Poeppelmeier; Inorganic Chemistry 51 (2012) 10613–10618; doi:10.1021/ic300847t

data_4330580
_publ_contact_author_address
;Department of Chemistry
Northwestern University
Evanston, Illinois 60208-3113
USA
;
_publ_contact_author_email       krp@northwestern.edu
_publ_contact_author_name        'Poeppelmeier, Kenneth'
_publ_contact_author_phone       '(708) 491-3505'
_publ_section_title
;
 Preservation of Chirality and Polarity between Chiral and Polar Building
 Units in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10613
_journal_page_last               10618
_journal_paper_doi               10.1021/ic300847t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C30 H24 N6 Ni, F4.02 Mo O1.98, 5(O)'
_chemical_formula_sum            'C30 H24 F4 Mo N6 Ni O7'
_chemical_formula_weight         811.2
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_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_date             2011-12-14T18:30:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.9732(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3152(8)
_cell_length_b                   14.8849(5)
_cell_length_c                   19.5430(7)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5389
_cell_measurement_theta_min      2.5279
_cell_volume                     6609.2(4)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37442
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.79
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.631
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_exptl_crystal_size_max          0.171
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_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+14.1863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                7942
_reflns_number_total             10112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300847t_si_001_1.cif
_cod_data_source_block           rg23a_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330580