Iron(ii) coordination polymer catalysed hydroboration of ketones.
Li, Li; Liu, E.; Cheng, Jessica; Zhang, Guoqi; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9579–9584; doi:10.1039/c8dt02134a

data_7046870
_publ_section_title
;
 Iron(ii) coordination polymer catalysed hydroboration of ketones.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9579
_journal_page_last               9584
_journal_paper_doi               10.1039/c8dt02134a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C66 H48 Cl2 Fe N8'
_chemical_formula_weight         1079.87
_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   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-04-25 deposited with the CCDC.
2018-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_measurement_reflns_used    9884
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      2.57
_cell_volume                     2676.88(11)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38418
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         68.319
_diffrn_reflns_theta_min         3.619
_exptl_absorpt_coefficient_mu    3.573
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
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_refine_diff_density_min         -0.194
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_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.6839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4443
_reflns_number_total             4910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02134a2.cif
_cod_data_source_block           umd1203a_a
_cod_depositor_comments          'Adding full bibliography for 7046870.cif.'
_cod_database_code               7046870
_shelx_estimated_absorpt_t_min   0.521
_shelx_estimated_absorpt_t_max   0.870
_shelxl_version_number           2014/6
_shelx_res_checksum              12681