Structural variation from 1D chains to 3D networks: a systematic study of coordination number effect on the construction of coordination polymers using the terepthaloylbisglycinate ligand
Kostakis, George E.; Casella, Luigi; Boudalis, Athanassios K.; Monzani, Enrico; Plakatouras, John C.; New Journal of Chemistry 35 (2011) 1060–; doi:10.1039/c0nj01009j

data_7052628
_publ_section_title
;
 Structural variation from 1D chains to 3D networks: a systematic study
 of coordination number effect on the construction of coordination
 polymers using the terepthaloylbisglycinate ligand
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1060
_journal_paper_doi               10.1039/c0nj01009j
_journal_volume                  35
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H18 Mn1 N2 O10, 2(H2 O)'
_chemical_formula_sum            'C12 H22 Mn N2 O12'
_chemical_formula_weight         441.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2005-02-13T12:01:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.210(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8863(5)
_cell_length_b                   30.987(2)
_cell_length_c                   8.0216(6)
_cell_measurement_reflns_used    10023
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     1709.0(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.445012E-1
_diffrn_orient_matrix_UB_12      0.122515E-1
_diffrn_orient_matrix_UB_13      0.110979
_diffrn_orient_matrix_UB_21      0.137364
_diffrn_orient_matrix_UB_22      -0.76375E-2
_diffrn_orient_matrix_UB_23      -0.218301E-1
_diffrn_orient_matrix_UB_31      0.174592E-1
_diffrn_orient_matrix_UB_32      0.288624E-1
_diffrn_orient_matrix_UB_33      -0.52885E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3410
_diffrn_reflns_reduction_process
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        22.50
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
(1965), 18, 1035-1038
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.2427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                1995
_reflns_number_total             3410
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c0nj01009j.txt
_cod_data_source_block           km0105
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7052628