Aquabis(2,2'-bipyridine-<i>N</i>,<i>N</i>')(perchlorato-<i>O</i>)manganese(II) perchlorate
Rodríguez-Martín, Yolanda; González-Platas, Javier; Ruiz-Pérez, Catalina; Acta Crystallographica Section C 55 (1999) 186–188; doi:10.1107/S0108270198012049

data_2008169
_publ_section_title
;Aquabis(2,2'-bipyridine-<i>N</i>,<i>N</i>')(perchlorato-<i>O</i>)manganese(II)
 perchlorate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              186
_journal_page_last               188
_journal_paper_doi               10.1107/S0108270198012049
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn (C10 H8 N2)2 (Cl O4) (H2 O)] Cl O4'
_chemical_formula_sum            'C20 H18 Cl2 Mn N4 O9'
_chemical_formula_weight         584.22
_chemical_name_systematic
;
Aquabis(2,2'-bipyridine-N,N')(perchlorato-O)-manganese(II) perchlorate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.63(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.744(4)
_cell_length_b                   14.219(7)
_cell_length_c                   19.552(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2403(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4741
_diffrn_reflns_theta_max         69.85
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        '< 5'
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.043
_exptl_absorpt_correction_T_max  0.205
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(NEWCORR; Gonz\'alez-Platas & Ruiz-P\'erez, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.121
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1141P)^2^+1.2013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.211
_reflns_number_gt                2546
_reflns_number_total             4429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln1066.cif
_cod_data_source_block           new196
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008169