Metal-directed self-assembly of transition metal heterometallascorpionates.
Pastor-Medrano, Jesús; Rodríguez-Raya, Francisco R; Bernabé-Pablo, Erandi; Mireles-Chávez, Daniel A; Jancik, Vojtech; Martínez-Otero, Diego; Moya-Cabrera, Mónica; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6571–6580; doi:10.1039/c9dt00683d

data_7049823
_publ_section_title
;
 Metal-directed self-assembly of transition metal
 heterometallascorpionates.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6571
_journal_page_last               6580
_journal_paper_doi               10.1039/c9dt00683d
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C172 H152 Co2 K2 N18 O4 P12 S12, 2(C4 H8 O)'
_chemical_formula_sum            'C180 H168 Co2 K2 N18 O6 P12 S12'
_chemical_formula_weight         3631.73
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-20 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
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_cell_angle_beta                 89.760(5)
_cell_angle_gamma                62.594(4)
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_cell_length_c                   20.759(5)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.48
_cell_volume                     4420.4(19)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.454
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.7455
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       irregular
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/THF'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1769
_refine_ls_number_reflns         18069
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_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0574P)^2^+2.1903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16144
_reflns_number_total             18069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00683d2.cif
_cod_data_source_block           Comp3b
_cod_depositor_comments
'Adding full bibliography for 7049816--7049826.cif.'
_cod_original_cell_volume        4420.6(17)
_cod_database_code               7049823
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.729
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              9668