Conformational variation of ligands in mercury halide complexes; high and low Z′ structures
Samie, Ali; Salimi, Alireza; CrystEngComm 21 (2019) 4951–; doi:10.1039/C9CE00185A

data_7233011
_publ_section_title
;
 Conformational variation of ligands in mercury halide complexes; high and
 low Z&#x2032; structures
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4951
_journal_paper_doi               10.1039/C9CE00185A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C24 H18 Hg I2 N2 O4'
_chemical_formula_sum            'C24 H18 Hg I2 N2 O4'
_chemical_formula_weight         852.79
_chemical_melting_point          389.3
_chemical_name_common            3
_chemical_name_systematic        3
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-07-02 deposited with the CCDC.    2019-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.333(18)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.181(7)
_cell_length_b                   10.916(3)
_cell_length_c                   27.340(7)
_cell_measurement_reflns_used    12823
_cell_measurement_temperature    150(2)
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_cell_volume                     5264(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
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'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
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'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    8.225
_exptl_absorpt_correction_T_max  0.3162
_exptl_absorpt_correction_T_min  0.1772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.220
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_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.603
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0469P)^2^+3.4358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9696
_reflns_number_total             11478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00185a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7233007--7233011.cif.
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_cod_database_code               7233011
_shelx_estimated_absorpt_t_min   0.265
_shelx_estimated_absorpt_t_max   0.559
_shelxl_version_number           2013-4
_shelx_res_checksum              41056