Influence of second sphere hydrogen bonding interaction on a manganese(ii)-aquo complex.
Ghachtouli, Sanae El; Guillot, Régis; Dorlet, Pierre; Anxolabéhère-Mallart, Elodie; Aukauloo, Ally; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1675–1677; doi:10.1039/c1dt11858g

data_7018005
_publ_section_title
;
 Influence of second sphere hydrogen bonding interaction on a
 manganese(ii)-aquo complex.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1675
_journal_page_last               1677
_journal_paper_doi               10.1039/c1dt11858g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '2(C32 H36 Mn N6 O2), C H4 O, 4(Cl O4)'
_chemical_formula_sum            'C65 H76 Cl4 Mn2 N12 O21'
_chemical_formula_weight         1613.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 100.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0226(7)
_cell_length_b                   16.6220(17)
_cell_length_c                   25.429(3)
_cell_measurement_reflns_used    5168
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.58
_cell_volume                     3755.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.63
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.9605
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.139
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9098
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0747
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+12.8026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                5284
_reflns_number_total             9098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11858g.txt
_cod_data_source_block           938GuillotICMMO
_cod_original_cell_volume        3755.0(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7018005