Benzyltrimethylammonium cadmium dicyanamide with polar order in multiple phases and prospects for linear and nonlinear optical temperature sensing.
Mączka, Mirosław; Gągor, Anna; Zaręba, Jan K; Trzebiatowska, Monika; Stefańska, Dagmara; Kucharska, Edyta; Hanuza, Jerzy; Pałka, Norbert; Czerwińska, Elżbieta; Sieradzki, Adam; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10580–10592; doi:10.1039/d1dt01675j

data_7707723
_publ_section_title
;
 Benzyltrimethylammonium cadmium dicyanamide with polar order in multiple
 phases and prospects for linear and nonlinear optical temperature
 sensing.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10580
_journal_page_last               10592
_journal_paper_doi               10.1039/d1dt01675j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C16 H16 Cd N10'
_chemical_formula_weight         460.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.376(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1130(6)
_cell_length_b                   14.0621(6)
_cell_length_c                   8.9405(3)
_cell_measurement_reflns_used    10428
_cell_measurement_temperature    119.7(4)
_cell_measurement_theta_max      29.1900
_cell_measurement_theta_min      2.8590
_cell_volume                     956.16(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      119.7(4)
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.572
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.572
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8299
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.544
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         35.793
_diffrn_reflns_theta_min         2.430
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.384
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.515
_reflns_number_gt                7517
_reflns_number_total             8299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01675j2.cif
_cod_data_source_block           120_hklf5
_cod_depositor_comments
'Adding full bibliography for 7707723--7707724.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7707723
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.963
_oxdiff_exptl_absorpt_empirical_full_max 1.064
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              85903