Self-assembly and supramolecular isomerism in 1D metal–organometallic networks based on transition-metal assemblies from 1,1′-ferrocene-dicarboxylic acid and ancillary nitrogen heterocycle ligands
Ospina-Castro, María L.; Ávila, Edward E.; Briceño, Alexander; Reiber, Andreas; Pacheco-Londoño, Leonardo C.; Galan-Freyle, Nataly J.; CrystEngComm 23 (2021) 8198–8208; doi:10.1039/D1CE01204E

data_7244008
_publ_section_title
;
 Self-assembly and supramolecular isomerism in 1D metal--organometallic
 networks based on transition-metal assemblies from
 1,1&#x2032;-ferrocene-dicarboxylic acid and ancillary nitrogen
 heterocycle ligands
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8198
_journal_page_last               8208
_journal_paper_doi               10.1039/D1CE01204E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C38 H32 Co Fe N2 O5'
_chemical_formula_weight         711.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-06 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.27(3)
_cell_angle_beta                 91.968(17)
_cell_angle_gamma                93.26(2)
_cell_formula_units_Z            2
_cell_length_a                   10.241(6)
_cell_length_b                   12.460(9)
_cell_length_c                   13.234(9)
_cell_measurement_reflns_used    756
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.8827
_cell_measurement_theta_min      3.2683
_cell_volume                     1616.2(19)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_details
;
scan:
Number of images: 180
           Slice: 0.0000 - 360.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Phi
           Omega: 0.0000
             Chi: 0.0000
             Phi: 0.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 17
           Slice: -24.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 0.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 90.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 180.0000
             XTD: 46.2985
          2theta: -10.1082
scan:
Number of images: 20
           Slice: -30.0000 - 10.0000
     Image width: 2.0000
        Exp time: 100.0000
   Rotation axis: Omega
           Omega: 0.0000
             Chi: 90.0000
             Phi: 270.0000
             XTD: 46.2985
          2theta: -10.1082

;
_diffrn_measurement_device
;
Mercury (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_diffrn_measurement_device_type  'Rigaku AFC7 Mercury'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1736
_diffrn_orient_matrix_UB_12      0.0051
_diffrn_orient_matrix_UB_13      -0.0315
_diffrn_orient_matrix_UB_21      -0.0070
_diffrn_orient_matrix_UB_22      0.0069
_diffrn_orient_matrix_UB_23      -0.0377
_diffrn_orient_matrix_UB_31      0.0087
_diffrn_orient_matrix_UB_32      0.0687
_diffrn_orient_matrix_UB_33      0.0109
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_unetI/netI     0.2315
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.769
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16238
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.575
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacoson, R. (1998), Private Communication'
_exptl_crystal_colour            'dark wine'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_recrystallization_method 'Hydrothermal Synthesis'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.2261
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+4.0625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2325
_reflns_number_total             5193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01204e2.cif
_cod_data_source_block           Compound_5
_cod_database_code               7244008
_publcif_datablock.id            {c98fdf40-6621-4b34-b102-e4917d18db88}
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.786
_exptl_absorpt_special_details   none
_shelx_res_checksum              54136
_publcif_funding_html
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;