(2,2'-Bipyridyl-<i>N</i>,<i>N</i>')bis(4,4,4-trifluoro-1-phenylbutane-1,3-dionato-<i>O</i>,<i>O</i>')manganese(II) at 173K
Dickman, Michael H.; Acta Crystallographica Section C 55 (1999) IUC9900146–; doi:10.1107/S0108270199098558

data_2009182
_publ_section_title
;(2,2'-Bipyridyl-<i>N</i>,<i>N</i>')bis(4,4,4-trifluoro-1-phenylbutane-1,3-dionato-<i>O</i>,<i>O</i>')manganese(II)
 at 173K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900146
_journal_paper_doi               10.1107/S0108270199098558
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn (C10 H6 F3 O2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C30 H20 F6 Mn N2 O4'
_chemical_formula_sum            'C30 H20 F6 Mn N2 O4'
_chemical_formula_weight         641.42
_chemical_name_systematic
;
(2,2'-Dipyridyl-N,N')bis(1,1,1-
trifluoro-4-phenylbutane-2,4-dionato-O,O')manganese(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.8580(10)
_cell_angle_beta                 66.7890(10)
_cell_angle_gamma                84.0650(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8394(6)
_cell_length_b                   10.9358(6)
_cell_length_c                   12.7335(7)
_cell_measurement_reflns_used    5971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.47
_cell_volume                     1376.16(13)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART (Siemens, 1996)'
_computing_data_reduction        'Siemens SHELXTL (Sheldrick, 1997a)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15813
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.076
_refine_ls_R_factor_gt           0.045
_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^)+(0.0604P)^2^+0.3692P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                4520
_reflns_number_total             6605
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0121.cif
_cod_data_source_block           QB0121
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2009182