Electrocatalytic reduction of protons to hydrogen by a water-compatible cobalt polypyridyl platform.
Bigi, Julian P; Hanna, Tamara E; Harman, W Hill; Chang, Alicia; Chang, Christopher J; Chemical communications (Cambridge, England) 46 (2010) 958–960; doi:10.1039/b915846d

data_7105198
_publ_section_title
;
 Electrocatalytic reduction of protons to hydrogen by a
 water-compatible cobalt polypyridyl platform.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              958
_journal_page_last               960
_journal_paper_doi               10.1039/b915846d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C24 H21 N5 O Zn, 2(F6 P)'
_chemical_formula_sum            'C24 H21 F12 N5 O P2 Zn'
_chemical_formula_weight         750.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.767(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.027(8)
_cell_length_b                   13.671(8)
_cell_length_c                   16.289(9)
_cell_measurement_reflns_used    7156
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      48.925
_cell_measurement_theta_min      6.815
_cell_volume                     2921(3)
_computing_cell_refinement       'Bruker SAINT v. 7.07'
_computing_data_collection       'Bruker SMART v. 5.054d'
_computing_data_reduction        'Bruker SAINT v. 7.07'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo Kalpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11717
_diffrn_reflns_theta_full        24.46
_diffrn_reflns_theta_max         24.46
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.868
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+5.1423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                3533
_reflns_number_total             4635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915846d.txt
_cod_data_source_block           jpb0917s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2(1) / n'
_cod_database_code               7105198