Halonitrides Zn2NX (X=Cl,Br): Novel Mid-Infrared Nonlinear Optical Materials
Zhao, Xin; Lin, Chensheng; Chen, Jindong; Luo, Min; Xu, Feng; Yang, Shunda; Shi, Shuangshuang; Li, Bingxuan; Ye, Ning; Chemistry of Materials 33 (2021) 1462–1470; doi:10.1021/acs.chemmater.0c04772

data_4003882
_publ_section_title
;
 Halonitrides Zn2NX (X=Cl,Br): Novel Mid-Infrared Nonlinear Optical
 Materials
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1462
_journal_page_last               1470
_journal_paper_doi               10.1021/acs.chemmater.0c04772
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'Br N Zn2'
_chemical_formula_sum            'Br N Zn2'
_chemical_formula_weight         224.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.222(7)
_cell_length_b                   7.650(8)
_cell_length_c                   6.094(7)
_cell_measurement_reflns_used    982
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      3.2743
_cell_volume                     290.1(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2135
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.456
_diffrn_reflns_theta_min         4.222
_exptl_absorpt_coefficient_mu    29.979
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    5.144
_exptl_crystal_description       Prism
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.925
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.315
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         642
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0366P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                607
_reflns_number_total             642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04772_si_003.cif
_cod_data_source_block           Zn2NBr
_cod_database_code               4003882
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.55(5)
 0.45(5)
;
_shelx_res_checksum              32424
_shelx_hkl_checksum              85072
_olex2_submission_special_instructions 'No special instructions were received'