Stepwise assembly of heterobimetallic complexes: synthesis, structure, and physical properties.
Lee, Justin L.; Oswald, Victoria F.; Biswas, Saborni; Hill, Ethan A.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8111–8119; doi:10.1039/d1dt01021b

data_7707434
_publ_section_title
;
 Stepwise assembly of heterobimetallic complexes: synthesis, structure,
 and physical properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8111
_journal_page_last               8119
_journal_paper_doi               10.1039/d1dt01021b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C52 H64 F3 Fe N7 O7 P3 S Zn'
_chemical_formula_weight         1202.29
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                89.3968(8)
_cell_angle_beta                 89.9334(8)
_cell_angle_gamma                81.8418(8)
_cell_formula_units_Z            4
_cell_length_a                   14.8745(7)
_cell_length_b                   17.1815(8)
_cell_length_c                   21.4499(10)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.40
_cell_volume                     5426.1(4)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            86567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.555
_diffrn_reflns_theta_min         0.949
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             2500
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane, methylene chloride'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.152
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         32345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0341P)^2^+9.8938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24496
_reflns_number_total             32345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01021b2.cif
_cod_data_source_block           asb601
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707432--7707435.cif.
;
_cod_database_code               7707434
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.875
_exptl_absorpt_special_details
; 
Reflections not merged 
86567 Corrected reflections written to file sad.hkl 
Estimated minimum and maximum transmission:  0.6835  0.7461 
The ratio(0.9161) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_shelx_res_checksum              34644