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_7244004
_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_moiety         'C24 H16 Cu Fe N2 O4, 2 H2 O'
_chemical_formula_sum            'C24 H18 Cu Fe N2 O5'
_chemical_formula_weight         533.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 97.07(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.707(10)
_cell_length_b                   25.67(5)
_cell_length_c                   14.37(3)
_cell_measurement_reflns_used    756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8827
_cell_measurement_theta_min      3.2683
_cell_volume                     2089(7)
_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) & publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.853
_diffrn_measured_fraction_theta_max 0.752
_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       'Rigaku AFC7 Mercury, Mercury (2x2 bin mode)'
_diffrn_measurement_device_details
;
AFC7: Eulerian 3-circle
;
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_Laue_measured_fraction_full 0.853
_diffrn_reflns_Laue_measured_fraction_max 0.752
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9892
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.752
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.456
_diffrn_reflns_theta_min         1.586
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacoson, R. (1998), Private Communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0450P)^2^+2.4336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2092
_reflns_number_total             3238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01204e2.cif
_cod_data_source_block           compound_1_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244004
_publcif_datablock.id            {9348be60-19df-42d2-8a63-496b74568391}
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.503
_shelx_estimated_absorpt_t_max   0.732
_shelx_res_checksum              18532
_shelx_fab_checksum              80848
_publcif_funding_html
;
;