C10H6NO2Cd(NO3)∙2H2O: A Birefringent Crystal with Enlarged Band-Gap derived from the Covalent Edge-Sharing Connection
Wang, Yu; Shen, Yaoguo; Huang, Weiqi; Zhao, Sangen; Dalton Transactions  (2023) –; doi:10.1039/D3DT00688C

data_7712738
_publ_section_title
;
 C10H6NO2Cd(NO3)&#x2219;2H2O: A Birefringent Crystal with Enlarged
 Band-Gap derived from the Covalent Edge-Sharing Connection
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00688C
_journal_year                    2023
_chemical_formula_moiety         'C10 H10 Cd N2 O7'
_chemical_formula_sum            'C10 H10 Cd N2 O7'
_chemical_formula_weight         382.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.729(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9513(6)
_cell_length_b                   8.1881(3)
_cell_length_c                   13.4580(8)
_cell_measurement_reflns_used    5005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9110
_cell_measurement_theta_min      1.9130
_cell_volume                     1196.21(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type
'XtaLAB Pro II AFC12 (RINC): Kappa dual offset/far'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9890
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.140
_diffrn_reflns_theta_min         1.918
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.2697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2022
_reflns_number_total             2491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00688c2.cif
_cod_data_source_block           wy_yicdn_auto
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712738
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              91998