Crystal structure of catena-poly[diaqua-(μ2-3,5-bis(pyridin-4-ylmethoxy)benzoate-κ2N:O) manganese(II)] tetrahydrate [(3,5-bis-(pyridin-4-ylmethoxy)-benzoic-κ1 Oκ1 N) manganese(II)] trihydrate, C38H42MnN4O14
Zou, Gui-Hua; Zou, Yu-Long; Shen, Guang-Zhi; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 599–600; doi:10.1515/ncrs-2017-0358

data_8106228
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua-(\m2-3,5-bis(pyridin-4-ylmethoxy)benzoate-\k2N:O)
 manganese(II)] tetrahydrate [(3,5-bis-(pyridin-4-ylmethoxy)-benzoic-\k1
 O\k1 N) manganese(II)] trihydrate, C38H42MnN4O14
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              599
_journal_page_last               600
_journal_paper_doi               10.1515/ncrs-2017-0358
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C38 H42 Mn N4 O14'
_chemical_formula_weight         833.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.021(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.165(12)
_cell_length_b                   10.116(6)
_cell_length_c                   20.734(13)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.938
_cell_measurement_theta_min      2.282
_cell_volume                     3970(4)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9384
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.283
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2526
_reflns_number_total             3482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0358_suppl.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8106228
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              32106
_shelx_hkl_checksum              5948