Molecular tectonics: high dimensional coordination networks based on methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the 1,3-alternate conformation
Ovsyannikov, A. S.; Ferlay, S.; Solovieva, S. E.; Antipin, I. S.; Konovalov, A. I.; Kyritsakas, N.; Hosseini, M. W.; CrystEngComm 20 (2018) 1130–; doi:10.1039/C7CE02105D

data_7229957
_publ_section_title
;
 Molecular tectonics: high dimensional coordination networks based on
 methylenecarboxylate-appended tetramercaptothiacalix[4]arene in the
 1,3-alternate conformation
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1130
_journal_paper_doi               10.1039/C7CE02105D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'C78 H86 N6 Ni2 O10 S8,C1.25 H1.25 N0.25,2(C0.5 H2 O0.5)'
_chemical_formula_sum            'C80.75 H93.25 N6.25 Ni2 O11.5 S8'
_chemical_formula_weight         1709.26
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.2980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5031(8)
_cell_length_b                   45.605(2)
_cell_length_c                   19.9347(9)
_cell_measurement_reflns_used    22000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     18829.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.050
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22682
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.755
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7180
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     999
_refine_ls_number_reflns         22682
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1135P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8719
_reflns_number_total             22682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02105d1.cif
_cod_data_source_block           e3422b_a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

 Adding full bibliography for 7229954--7229959.cif.
;
_cod_original_cell_volume        18829.7(13)
_cod_original_formula_sum        'C80.75 H93.25 N6.25 Ni2 O11.50 S8'
_cod_database_code               7229957
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.963
_diffrn_reflns_v_r_equivalents   0.032
_shelxl_version_number           2014/6
_shelx_res_checksum              95301