From Racemic Units to Polar Materials
Gautier, Romain; Norquist, Alexander J.; Poeppelmeier, Kenneth R.; Crystal Growth & Design 12 (2012) 6267–; doi:10.1021/cg301539q

data_4507133
_publ_section_title
;
 From Racemic Units to Polar Materials
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6267
_journal_paper_doi               10.1021/cg301539q
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C20 Cu N4 O), 2(F6 Hf), 3(O)'
_chemical_formula_sum            'C20 Cu F6 Hf N4 O2.5'
_chemical_formula_weight         692.27
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-10-20T14:58:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5420(8)
_cell_length_b                   14.8692(5)
_cell_length_c                   15.0844(6)
_cell_measurement_reflns_used    9067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6403
_cell_measurement_theta_min      2.7397
_cell_measurement_wavelength     0.71073
_cell_volume                     4607.4(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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      -0.235134E-1
_diffrn_orient_matrix_UB_12      0.406321E-1
_diffrn_orient_matrix_UB_13      -0.344948E-1
_diffrn_orient_matrix_UB_21      -0.277689E-2
_diffrn_orient_matrix_UB_22      0.494226E-1
_diffrn_orient_matrix_UB_23      0.323831E-1
_diffrn_orient_matrix_UB_31      0.629474E-1
_diffrn_orient_matrix_UB_32      0.17358E-1
_diffrn_orient_matrix_UB_33      -0.114566E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43951
_diffrn_reflns_theta_full        36.34
_diffrn_reflns_theta_max         36.34
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    5.5
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.624
_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
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.091
_refine_diff_density_max         3.504
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.26
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_coef       0.00029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         17372
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                12345
_reflns_number_total             17372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301539q_si_002.cif
_cod_data_source_block           rg23d_0m2
_cod_original_sg_symbol_Hall     'P 2c -2n '
_cod_database_code               4507133