Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ<i>O</i>)bis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)manganese(II)
Dharmalingam, Sivanesan; Jeon, Yeojin; Yoon, Sungho; Acta Crystallographica Section E 68 (2012) m582–m583; doi:10.1107/S1600536812014201

data_2234802
_publ_section_title
;
 Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-\k<i>O</i>)bis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)manganese(II)
;
_journal_coeditor_code           SJ5226
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m582
_journal_page_last               m583
_journal_paper_doi               10.1107/S1600536812014201
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C19 H11 F2 O2)2 (C5 H8 N2)2]'
_chemical_formula_moiety         'C48 H38 F4 Mn N4 O4'
_chemical_formula_sum            'C48 H38 F4 Mn N4 O4'
_chemical_formula_weight         865.76
_chemical_name_systematic
;
Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-\k<i>O</i>)bis(3,5-
dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.283(2)
_cell_angle_beta                 88.854(2)
_cell_angle_gamma                77.476(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9310(16)
_cell_length_b                   13.668(2)
_cell_length_c                   15.541(2)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.51
_cell_volume                     2116.0(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2000)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2000)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15553
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0504P)^2^+1.1718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                6578
_reflns_number_total             7378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5226.cif
_cod_data_source_block           I
_cod_original_cell_volume        2115.9(5)
_cod_database_code               2234802
_cod_database_fobs_code          2234802