Crystal Structure of bis(2-fluorbenzoato-κO)-bis(1,10-phenanthroline-κ2 N,N′)manganese(II) dihydrate, C38H28F2MnN4O6
Jin, Zhu-Nian; Zhang, Bi-Song; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 179–181; doi:10.1515/ncrs-2017-0147

data_8106091
_publ_section_title
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 Crystal Structure of bis(2-fluorbenzoato-\kO)-bis(1,10-phenanthroline-\k2
 N,N&#x2032;)manganese(II) dihydrate, C38H28F2MnN4O6
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              179
_journal_page_last               181
_journal_paper_doi               10.1515/ncrs-2017-0147
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         '[Mn(C12 H8 N2)2(FC6 H4 COO)2].2H2O'
_chemical_formula_sum            'C38 H28 F2 Mn N4 O6'
_chemical_formula_weight         729.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 93.4960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0710(3)
_cell_length_b                   25.4046(7)
_cell_length_c                   11.7681(3)
_cell_measurement_reflns_used    14397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.998
_cell_measurement_theta_min      1.603
_cell_volume                     3303.67(15)
_computing_cell_refinement       'CrysAlis^Pro^ [4]'
_computing_data_collection       'CrysAlis^Pro^ [4]'
_computing_data_reduction        'CrysAlis^Pro^ [4]'
_computing_molecular_graphics    'Diamond 3.2i [6]'
_computing_publication_material  'SHELXL-2013 [6]'
_computing_structure_refinement  'SHELXL-2013 [5]'
_computing_structure_solution    'SHELXS-2013 [5]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24530
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.603
_diffrn_source                   '(Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5803
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+2.0051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3971
_reflns_number_total             5803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0147_suppl.cif
_cod_data_source_block           D
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106091
_shelx_res_checksum              23669
_shelx_hkl_checksum              26673