The crystal structure of [Fe2(PIMIC6)(AnthCO2)(CH3CN)]·[Fe2(PIMIC6)(AnthCO2)(CH3CN)0.9(CH2Cl2)0.1]·[Fe2(PIMIC6)(AnthCO2)(OH2)]·0.75CH3CN: a crystallographer's nightmare or a fascinating case of disorder?
Becker, Sabine; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74 (2018) –; doi:10.1107/S2052520618000689

data_2021078
_publ_section_title
;
 The crystal structure of
 [Fe2(PIMIC6)(AnthCO2)(CH3CN)]&#x00B7;[Fe2(PIMIC6)(AnthCO2)(CH3CN)0.9(CH2Cl2)0.1]&#x00B7;[Fe2(PIMIC6)(AnthCO2)(OH2)]&#x00B7;0.75CH3CN:
 a crystallographer's nightmare or a fascinating case of disorder?
;
_journal_coeditor_code           WF5140SUP1
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520618000689
_journal_volume                  74
_journal_year                    2018
_chemical_formula_sum            'C251.4 H217.15 Cl0.2 F6 Fe6 N11.65 O22'
_chemical_formula_weight         4209.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 115.485(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.549(4)
_cell_length_b                   21.056(2)
_cell_length_c                   36.869(4)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.24
_cell_volume                     24912(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXle (Huebschle, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            428848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         1.144
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1993'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8786
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.350
_refine_diff_density_max         2.147
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5311
_refine_ls_number_reflns         50900
_refine_ls_number_restraints     32297
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+70.5583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31345
_reflns_number_total             50900
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wf5140sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C251.40 H217.15 Cl0.20 F6 Fe6 N11.65 O22'
_cod_database_code               2021078
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              66227
_shelx_hkl_checksum              30176
_shelx_fab_checksum              15283
_cod_database_fobs_code 2021078