Crystal formation of 1D coordination polymers based on chiral, achiral and racemic 1,2-cyclohexane scaffolds
Jouaiti, Abdelaziz; Grosshans, Philippe; Kyritsakas, Nathalie; Ferlay, Sylvie; Henry, Marc; Hosseini, Mir Wais; CrystEngComm 22 (2020) 1746–1753; doi:10.1039/C9CE01781J

data_7239780
_publ_section_title
;
 Crystal formation of 1D coordination polymers based on chiral, achiral
 and racemic 1,2-cyclohexane scaffolds
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1746
_journal_page_last               1753
_journal_paper_doi               10.1039/C9CE01781J
_journal_volume                  22
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H18 Cl2 Hg N2 O4'
_chemical_formula_sum            'C18 H18 Cl2 Hg N2 O4'
_chemical_formula_weight         597.83
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-08-12 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3240(9)
_cell_length_b                   12.502(4)
_cell_length_c                   14.398(4)
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.
_cell_measurement_theta_min      2.5
_cell_volume                     2038.4(9)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6471
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.989
_diffrn_reflns_theta_min         2.809
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.838
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 2094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0193P)^2^+0.4221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5487
_reflns_number_total             6471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01781j2.cif
_cod_data_source_block           ST1275
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7239780--7239783.cif.

 Adding full bibliography for 7239780--7239783.cif.
;
_cod_original_cell_volume        2038.4(8)
_cod_database_code               7239780
_shelx_estimated_absorpt_t_min   0.453
_shelx_estimated_absorpt_t_max   0.508
_shelxl_version_number           2014/6
_shelx_res_checksum              34398