Crystal structure of tetra(methanol-O)-bis(4-biphenylcarboxylato)manganese(II), Mn(CH3OH)4(C13H9O2)2
Feng-Mei Nie; Tao Fang; Guo-Xing Li; Min Li; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 397–; doi:

data_8102444
_publ_section_title
;
 Crystal structure of
 tetra(methanol-O)-bis(4-biphenylcarboxylato)manganese(II),
 Mn(CH3OH)4(C13H9O2)2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              397
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C30 H34 Mn O8'
_chemical_formula_sum            'C30 H34 Mn N0 O8'
_chemical_formula_weight         577.51
_chemical_name_systematic
; 
[bis(4-biphenylcarboxylato)-O](tetramethanol-O)
Manganese(II), Mn(4-biphCOO)~2~(CH~3~OH)~4~
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.056(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.509(15)
_cell_length_b                   12.019(11)
_cell_length_c                   8.714(9)
_cell_measurement_reflns_used    686
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.94
_cell_volume                     1453(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4999
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.8848
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.1579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0986
_reflns_number_gt                1699
_reflns_number_total             2498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2612.cff
_cod_data_source_block           Mn(4-biphCOO)~2~(CH~3~OH)~4~
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1453(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102444