Intermolecular Interactions of CpFePPh3(CO)CO(CH2)5CH3: From a Crystalline Solid to a Supramolecular “Iron-Truss” Polymer
Lanigan, Nicholas; Assoud, Abdeljalil; Wang, Xiaosong; ACS Macro Letters 3 (2014) 1281–; doi:10.1021/mz5006603

data_4517139
_publ_section_title
;
 Intermolecular Interactions of CpFePPh3(CO)CO(CH2)5CH3: From a
 Crystalline Solid to a Supramolecular &#x201C;Iron-Truss&#x201D; Polymer
;
_journal_issue                   12
_journal_name_full               'ACS Macro Letters'
_journal_page_first              1281
_journal_paper_doi               10.1021/mz5006603
_journal_volume                  3
_journal_year                    2014
_chemical_formula_moiety         'C30 H31 Fe O2 P'
_chemical_formula_sum            'C30 H31 Fe O2 P'
_chemical_formula_weight         510.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   41.3534(6)
_cell_length_b                   64.6397(9)
_cell_length_c                   8.13090(10)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1.5
_cell_volume                     21734.5(5)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker Kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Mercury
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -80
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            53776
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.308
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       needle
_exptl_crystal_F_000             8576
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 2672 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10846
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.329
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          1.399
_refine_ls_shift/su_mean         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                7189
_reflns_number_total             10846
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mz5006603_si_003.cif
_cod_data_source_block           Fe3_0ma
_cod_database_code               4517139
_shelx_estimated_absorpt_t_min   0.701
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
_shelx_res_checksum              99556
_shelx_hkl_checksum              79410