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_4330581
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H20 N4 O2 Zn, F6 Zr, H2 O, 2(O)'
_chemical_formula_sum            'C20 H22 F6 N4 O5 Zn Zr'
_chemical_formula_weight         669.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_primary     direct
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.561(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8700(5)
_cell_length_b                   13.7295(5)
_cell_length_c                   13.1071(5)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.9131
_cell_measurement_theta_min      2.8383
_cell_measurement_wavelength     0.71073
_cell_volume                     2577.83(16)
_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_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.07471
_diffrn_orient_matrix_UB_12      -0.195392E-1
_diffrn_orient_matrix_UB_13      0.308007E-1
_diffrn_orient_matrix_UB_21      0.201796E-1
_diffrn_orient_matrix_UB_22      0.701156E-1
_diffrn_orient_matrix_UB_23      0.109279E-1
_diffrn_orient_matrix_UB_31      -0.16836E-1
_diffrn_orient_matrix_UB_32      -0.266502E-2
_diffrn_orient_matrix_UB_33      0.616855E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0603
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30722
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_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.05
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            blue
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_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0376P)^2^+2.3973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4884
_reflns_number_total             7861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300847t_si_001_2.cif
_cod_data_source_block           rg24f_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4330581