Formylation of a metathesis-derived <i>ansa</i>[4]-ferrocene: a simple route to anticancer organometallics.
Mazur, Maria; Mrozowicz, Michał; Buchowicz, Włodzimierz; Koszytkowska-Stawińska, Mariola; Kamiński, Radosław; Ochal, Zbigniew; Wińska, Patrycja; Bretner, Maria; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11504–11511; doi:10.1039/d0dt01975e

data_7704704
_publ_section_title
;
 Formylation of a metathesis-derived <i>ansa</i>[4]-ferrocene: a simple
 route to anticancer organometallics.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11504
_journal_page_last               11511
_journal_paper_doi               10.1039/d0dt01975e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C15 H14 Fe O'
_chemical_formula_sum            'C15 H14 Fe O'
_chemical_formula_weight         266.1
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_update_record
;
2020-04-27 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6075(4)
_cell_length_b                   11.1031(7)
_cell_length_c                   13.2087(6)
_cell_measurement_reflns_used    4356
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.6
_cell_measurement_theta_min      5.23
_cell_volume                     1115.70(10)
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Cu, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9171
_diffrn_reflns_theta_full        76.48
_diffrn_reflns_theta_max         76.48
_diffrn_reflns_theta_min         5.2
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.621
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.5843
_exptl_crystal_description       'cut crystal'
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.40
_refine_ls_abs_structure_details
'  927 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.039(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.70
_refine_ls_goodness_of_fit_ref   1.60
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    56
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.0085
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                1988
_reflns_number_total             2287
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d0dt01975e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7704703--7704704.cif.'
_cod_database_code               7704704