Combined influence of hydrogen bonds and π‒π interactions on the assembly of five manganese coordination polymers with magnetic properties
Ye, Run-Ping; Zhang, Xin; Qin, Ye-Yan; Yao, Yuan-Gen; CrystEngComm 19 (2017) 1658–; doi:10.1039/C7CE00004A

data_7227715
_publ_section_title
;
 Combined influence of hydrogen bonds and \p--\p interactions on the
 assembly of five manganese coordination polymers with magnetic properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1658
_journal_paper_doi               10.1039/C7CE00004A
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C52 H40 Mn3 N4 O18, C4 H10 N O, H2 O'
_chemical_formula_sum            'C56 H52 Mn3 N5 O20'
_chemical_formula_weight         1279.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-23 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.187(3)
_cell_length_b                   10.5943(15)
_cell_length_c                   24.296(4)
_cell_measurement_reflns_used    13946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5196.1(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51826
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         3.166
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       piece
_exptl_crystal_F_000             3102
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.817
_exptl_transmission_factor_min   0.628
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
; 
 Flack x determined using 4185 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.018(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0338P)^2^+1.4375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                10080
_reflns_number_total             11563
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00004a2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 7227715--7227719.cif.'
_cod_database_code               7227715
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              85017