The role of weak interactions in the crystal packing of two novel 1D Hg(II) coordination polymers and investigation for preparation of their rod and spherical structures
Mahmoudi, Ghodrat; Hayati, Payam; Mohammadi, Khosro; Masoudiasl, Ardavan; Mague, Joel T.; Zangrando, Ennio; Inorganica Chimica Acta 501 (2020) 119243–; doi:10.1016/j.ica.2019.119243

data_1565607
_publ_section_title
;
 The role of weak interactions in the crystal packing of two novel 1D
 Hg(II) coordination polymers and investigation for preparation of their
 rod and spherical structures
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119243
_journal_paper_doi               10.1016/j.ica.2019.119243
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety         'C7 H7 Cl2 Hg N2, 0.5(H2 O)'
_chemical_formula_sum            'C7 H7 Cl2 Hg N2 O0.5'
_chemical_formula_weight         398.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 109.340(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.504(2)
_cell_length_b                   6.9533(9)
_cell_length_c                   16.344(2)
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.64
_cell_volume                     1877.0(4)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2010)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43789
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.083
_diffrn_reflns_theta_min         2.466
_exptl_absorpt_coefficient_mu    16.919
_exptl_absorpt_correction_T_max  0.6308
_exptl_absorpt_correction_T_min  0.2236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.346
_refine_diff_density_min         -4.041
_refine_diff_density_rms         0.431
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+26.7900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2171
_reflns_number_total             2451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-501-119243.cif
_cod_data_source_block           Cl
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H7 Cl2 Hg N2 O0.50'
_cod_database_code               1565607
_shelx_estimated_absorpt_t_min   0.101
_shelx_estimated_absorpt_t_max   0.631
_shelx_res_checksum              93583
_shelx_hkl_checksum              17083