Formation, Structure, and Frequency-Doubling Effect of a Modification of Strontium Cyanurate (α-SCY).
Kalmutzki, Markus Johannes; Dolabdjian, Konstantin; Wichtner, Nadja; Ströbele, Markus; Berthold, Christoph; Meyer, Hans-Jürgen; Inorganic chemistry 56 (2017) 3357–3362; doi:10.1021/acs.inorgchem.6b02893

data_4345529
_publ_section_title
;
 Formation, Structure, and Frequency-Doubling Effect of a Modification of
 Strontium Cyanurate (\a-SCY).
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3357
_journal_page_last               3362
_journal_paper_doi               10.1021/acs.inorgchem.6b02893
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C6 N6 O6 Sr3'
_chemical_formula_weight         514.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.079(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7168(5)
_cell_length_b                   11.7427(5)
_cell_length_c                   8.2120(4)
_cell_measurement_reflns_used    4510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.007
_cell_measurement_theta_min      2.584
_cell_volume                     1025.55(8)
_computing_cell_refinement       'STOE IPDS-Software'
_computing_data_collection       'STOE IPDS-Software'
_computing_data_reduction        'STOE IPDS-Software'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4510
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.584
_exptl_absorpt_coefficient_mu    15.594
_exptl_absorpt_correction_T_max  0.1994
_exptl_absorpt_correction_T_min  0.0943
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Red/X-SHAPE/LANA'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.335
_exptl_crystal_description       bloc
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details
;
 Flack x determined using 800 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1734
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0712P)^2^+5.1809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.940
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                1706
_reflns_number_total             1734
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02893_si_003.cif
_cod_data_source_block           D:\Konni\Test\SCYHT3
_cod_depositor_comments          'Adding full bibliography for 4345529.cif.'
_cod_database_code               4345529
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              13442
_shelx_hkl_checksum              51096