Multiple coordination modes of a new ditopic bis(pyrazolyl)methane-based ligand.
Coulton, John B.; Smith, Aramis C.; Wheeler, Kraig A.; Semeniuc, Radu F.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 17109–17121; doi:10.1039/c8dt03992e

data_7048125
_publ_section_title
;
 Multiple coordination modes of a new ditopic bis(pyrazolyl)methane-based
 ligand.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17109
_journal_page_last               17121
_journal_paper_doi               10.1039/c8dt03992e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C16 H17 Fe0.50 N9 O, B F4'
_chemical_formula_sum            'C16 H17 B F4 Fe0.5 N9 O'
_chemical_formula_weight         466.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-26 deposited with the CCDC.
2018-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                75.435(2)
_cell_angle_beta                 89.899(2)
_cell_angle_gamma                86.181(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7191(2)
_cell_length_b                   11.2092(3)
_cell_length_c                   11.6297(3)
_cell_measurement_reflns_used    7653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.191
_cell_measurement_theta_min      3.927
_cell_volume                     971.64(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction
;
SADABS (Bruker, 2013 v8.34a) and XPREP (Bruker, 2013)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19858
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.222
_diffrn_reflns_theta_min         3.928
_exptl_absorpt_coefficient_mu    3.982
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5, Bruker AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       'transparent blade'
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0606P)^2^+0.2067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3024
_reflns_number_total             3476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03992e2.cif
_cod_data_source_block           15rfs06
_cod_depositor_comments
'Adding full bibliography for 7048124--7048128.cif.'
_cod_original_formula_sum        'C16 H17 B F4 Fe0.50 N9 O'
_cod_database_code               7048125
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.426
_shelx_estimated_absorpt_t_max   0.682
_shelx_res_checksum              80030