Polar protic solvent-trapping polymorphism of the HgII-hydrazone coordination polymer: experimental and theoretical findings
Mahmoudi, Ghodrat; Khandar, AliAkbar; White, Jonathan; Mitoraj, Mariusz Paweł; Sekhar Jena, Himanshu; Van Der Voort, Pascal; Qureshi, Naseem; Kirillov, Alexander; Robeyns, Koen; Safin, Damir; CrystEngComm  (2017) –; doi:10.1039/C7CE00626H

data_7228263
_publ_section_title
;
 Polar protic solvent-trapping polymorphism of the HgII-hydrazone
 coordination polymer: experimental and theoretical findings
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00626H
_journal_year                    2017
_chemical_formula_sum            'C12 H10 N4 O'
_chemical_formula_weight         226.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-26 deposited with the CCDC.
2017-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                67.807(18)
_cell_angle_beta                 79.669(11)
_cell_angle_gamma                81.247(11)
_cell_formula_units_Z            4
_cell_length_a                   7.6439(7)
_cell_length_b                   11.271(2)
_cell_length_c                   13.576(3)
_cell_measurement_reflns_used    5275
_cell_measurement_temperature    130.0(1)
_cell_measurement_theta_max      29.0973
_cell_measurement_theta_min      2.9654
_cell_volume                     1060.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      130.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.145
_diffrn_reflns_theta_min         2.971
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.6097
_exptl_crystal_size_mid          0.4764
_exptl_crystal_size_min          0.3236
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0473P)^2^+0.2845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4057
_reflns_number_total             4904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00626h2.cif
_cod_data_source_block           shelx
_cod_database_code               7228263
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'Farhat sample 340-A'
_shelx_res_checksum              51560