Organoamine-induced isomerism of calixarene-based complexes: from 1D to 2D
Zhu, Xiaofei; Wang, Shentang; Han, Haitao; Liao, Wuping; RSC Advances 8 (2018) 39208–; doi:10.1039/C8RA07833E

data_7231863
_publ_section_title
;
 Organoamine-induced isomerism of calixarene-based complexes: from 1D to
 2D
;
_journal_issue                   68
_journal_name_full               'RSC Advances'
_journal_page_first              39208
_journal_paper_doi               10.1039/C8RA07833E
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C76 H74 Cl Co4 N7 O12 S4'
_chemical_formula_weight         1676.83
_chemical_name_common
'[Co4 Cl (C40 H44 S4 O4) (C16 H9 N3 O4)2](CH3)4N '
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-28 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5232(2)
_cell_length_b                   21.9302(4)
_cell_length_c                   20.4472(4)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      36.52
_cell_measurement_theta_min      2.96
_cell_volume                     5159.87(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39686
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        49.554
_diffrn_reflns_theta_max         49.553
_diffrn_reflns_theta_min         3.841
_exptl_absorpt_coefficient_mu    6.336
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.4518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+9.7501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4355
_reflns_number_total             5382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra07833e2.cif
_cod_data_source_block           1D-Co
_cod_original_cell_volume        5159.88(16)
_cod_database_code               7231863
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              72994
_shelx_fab_checksum              4316