Crystal structure of (acetic acid-κ1O)-bis(μ2-2-chlorobenzoato-κ2O:O′)-(2-chlorobenzoato-κ1O)-(μ2-hydroxy-κ2O:O)-bis(1,10-phenanthroline-κ2N,N′)dimanganese(II) — methanol (1/1), C48H37Cl3Mn2N4O10
Li, Feng; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 1227–1229; doi:10.1515/ncrs-2019-0360

data_8105989
_publ_section_title
;
 Crystal structure of (acetic
 acid-\k1O)-bis(\m2-2-chlorobenzoato-\k2O:O&#x2032;)-(2-chlorobenzoato-\k1O)-(\m2-hydroxy-\k2O:O)-bis(1,10-phenanthroline-\k2N,N&#x2032;)dimanganese(II)
 --- methanol (1/1), C48H37Cl3Mn2N4O10
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1227
_journal_page_last               1229
_journal_paper_doi               10.1515/ncrs-2019-0360
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C48 H37 Cl3 Mn2 N4 O10'
_chemical_formula_weight         1046.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 97.321(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.759(3)
_cell_length_b                   19.347(5)
_cell_length_c                   18.945(5)
_cell_measurement_reflns_used    6719
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.124
_cell_measurement_theta_min      2.368
_cell_volume                     4638(2)
_computing_cell_refinement       'SAINT [5]'
_computing_data_collection       'SMART [5]'
_computing_data_reduction        SAINT[5]
_computing_molecular_graphics    'SHELXL-2015 [6]'
_computing_structure_refinement  'SHELXL-2015 [6]'
_computing_structure_solution    'SHELXL-2015 [6]'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23632
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.819
_exptl_transmission_factor_min   0.764
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         8210
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0556P)^2^+3.0351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5947
_reflns_number_total             8210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0360_suppl.cif
_cod_data_source_block           lf
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8105989
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              31712
_shelx_hkl_checksum              11567