How To Maximize Birefringence and Nonlinearity of π-Conjugated Cyanurates.
Lu, Jing; Lian, Yu-Kun; Xiong, Lin; Wu, Qian-Ru; Zhao, Min; Shi, Ke-Xin; Chen, Ling; Wu, Li-Ming; Journal of the American Chemical Society 141 (2019) 16151–16159; doi:10.1021/jacs.9b08851

data_4128358
_publ_section_title
;
 How To Maximize Birefringence and Nonlinearity of \p-Conjugated
 Cyanurates.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16151
_journal_page_last               16159
_journal_paper_doi               10.1021/jacs.9b08851
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C3 H N3 O3 Rb2'
_chemical_formula_weight         298.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   13.429(3)
_cell_length_b                   6.695(2)
_cell_length_c                   7.259(2)
_cell_measurement_reflns_used    2006
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.03
_cell_volume                     652.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4573
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         3.034
_exptl_absorpt_coefficient_mu    14.950
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.033
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.3060
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+5.2106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                354
_reflns_number_total             423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Rb2HC3N3O3.cif
_cod_data_source_block           Rb2HC3N3O3
_cod_depositor_comments
;

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C12 H4 N12 O12 Rb8'
_cod_original_formula_weight         1192.03
_cod_original_formula_units_Z            1
_cod_database_code               4128358
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45529
_shelx_hkl_checksum              69106