A view on systematic truncation of tetrahedral ligands for coordination polymers
Zhao, Tian; Heering, Christian; Boldog, Ishtvan; Domasevitch, Konstantin V.; Janiak, Christoph; CrystEngComm 19 (2017) 776–; doi:10.1039/C6CE02384C

data_7227326
_publ_section_title
;
 A view on systematic truncation of tetrahedral ligands for coordination
 polymers
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              776
_journal_paper_doi               10.1039/C6CE02384C
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety
'C38 H28 O8, Mn # after SQUEEZE# Or# C38 H28 O8 4-, Mn 2+, 2(N C2 H8 +), 3(C3 H7 N O), 4(H2 O) #as determined by TGA + elemental analysis and in  # accordance with the electroneutrality of the compound'
_chemical_formula_sum            'C38 H28 Mn O8'
_chemical_formula_weight         667.54
_chemical_name_systematic
'catena-[ bis(dimethylammonium) \m~8~-(((adamantane-1,3,5,7-tetrayl)--tetra-(phen-4-yl))-tetracarboxylato)-manganese(II)]solvate with dimethylformamide and water'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-11-14 deposited with the CCDC.
2016-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.335(3)
_cell_length_b                   17.748(2)
_cell_length_c                   19.551(3)
_cell_measurement_reflns_used    8743
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.30
_cell_volume                     6015.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0 (Crystal Impact, 2012)'
_computing_publication_material  'WinGX suite (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30564
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.769
_diffrn_reflns_theta_min         1.550
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent pale pink'
_exptl_crystal_density_diffrn    0.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1380
_exptl_crystal_recrystallization_method
'Low-temperature solvothermal crystallization from DMF'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1937P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2883
_refine_ls_wR_factor_ref         0.3047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1341
_reflns_number_total             2982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02384c2.cif
_cod_data_source_block           MnL4
_cod_depositor_comments
'Adding full bibliography for 7227324--7227326.cif.'
_cod_original_cell_volume        6014.9(14)
_cod_database_code               7227326
_shelxl_version_number           2014-3
_shelx_res_checksum              24075
_shelx_fab_checksum              7539
_platon_squeeze_void_probe_radius 1.20