Synthesis, crystal growth, physio-chemical characterization and quantum chemical calculations of NLO active metal‒organic crystal: dibromo(4-hydroxy-l-proline)cadmium(ii) for non-linear optical applications
Boopathi, K.; Babu, S. Moorthy; Jagan, R.; Athimoolam, S.; Ramasamy, P.; New Journal of Chemistry 42 (2018) 17464–; doi:10.1039/C8NJ02548G

data_7057719
_publ_section_title
;
 Synthesis, crystal growth, physio-chemical characterization and quantum
 chemical calculations of NLO active metal--organic crystal:
 dibromo(4-hydroxy-l-proline)cadmium(ii) for non-linear optical
 applications
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17464
_journal_paper_doi               10.1039/C8NJ02548G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C5 H9 Br2 Cd N O3'
_chemical_formula_weight         403.35
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-09 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.935(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8799(6)
_cell_length_b                   7.4837(5)
_cell_length_c                   8.0522(6)
_cell_measurement_reflns_used    2490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.59
_cell_volume                     462.80(6)
_computing_cell_refinement       'APEXII/SAINT (Bruker, 2012)'
_computing_data_collection       'APEXII (Bruker, 2012)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6547
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.615
_diffrn_reflns_theta_min         2.595
_exptl_absorpt_coefficient_mu    10.960
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(10)
_refine_ls_extinction_coef       0.132(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.616
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2490
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.616
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                2320
_reflns_number_total             2490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02548g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7057719.cif.'
_cod_database_code               7057719
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.138
_shelx_estimated_absorpt_t_max   0.170
_shelx_res_checksum              19727