Hydrogen evolution catalyzed by an iron polypyridyl complex in aqueous solutions.
Connor, G. P.; Mayer, K. J.; Tribble, C. S.; McNamara, W. R.; Inorganic chemistry 53 (2014) 5408–5410; doi:10.1021/ic500069c

data_4338475
_publ_section_title
;
 Hydrogen evolution catalyzed by an iron polypyridyl complex in aqueous
 solutions.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5408
_journal_page_last               5410
_journal_paper_doi               10.1021/ic500069c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C19 H18 Cl2 Fe N3 O'
_chemical_formula_weight         431.11
_chemical_name_common            Fe-NNO
_chemical_name_systematic
;
 ?
;
_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-2013
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   17.5715(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1798.81(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor)'
_computing_molecular_graphics    'SHELXLE-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXLE-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXLE-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17916
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.972
_diffrn_reflns_theta_min         3.519
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.567
_exptl_absorpt_correction_T_max  0.136
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.020
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_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+4.6570P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2804
_reflns_number_total             3148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500069c_si_001.cif
_cod_data_source_block           p21onn
_cod_depositor_comments          'Adding full bibliography for 4338475.cif.'
_cod_database_code               4338475
_shelx_estimated_absorpt_t_min   0.122
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_shelx_res_checksum              50096
_shelx_hkl_checksum              20338