Hydrogen-bonded 3D network of d10-metal halide coordination polymer containing N-(3-pyridinyl) nicotinamide: influence of ligand conformation, halide anions and solvent
Nezhadali Baghan, Zahra; Salimi, Alireza; Eshtiagh-Hosseini, Hossein; Oliver, Allen G.; CrystEngComm 21 (2019) 2691–; doi:10.1039/C9CE00107G

data_7232480
_publ_section_title
;
 Hydrogen-bonded 3D network of d10-metal halide coordination polymer
 containing N-(3-pyridinyl) nicotinamide: influence of ligand
 conformation, halide anions and solvent
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2691
_journal_paper_doi               10.1039/C9CE00107G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C12 H13 Hg I2 N3 O2'
_chemical_formula_weight         685.64
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9713(3)
_cell_length_b                   12.5068(3)
_cell_length_c                   12.1087(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.34
_cell_volume                     1661.45(7)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-3 (Bruker, 2015)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_min         2.341
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.984
_exptl_absorpt_correction_T_max  0.4278
_exptl_absorpt_correction_T_min  0.2199
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_description       rod
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.098
_refine_diff_density_max         2.586
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0552
_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^)+64.8406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3453
_reflns_number_total             3678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00107g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7232480--7232484.cif.'
_cod_database_code               7232480
_shelx_estimated_absorpt_t_min   0.194
_shelx_estimated_absorpt_t_max   0.363
_shelxl_version_number           2013-4
_shelx_res_checksum              99557