Design of 1D and 2D molecule-based magnets with the ligand 4,5-dimethyl-1,2-phenylenebis(oxamato).
Pereira, Cynthia L. M.; Pedroso, Emerson F.; Doriguetto, Antônio C; Ellena, Javier A.; Boubekeur, Kamal; Filali, Yasmine; Journaux, Yves; Novak, Miguel A.; Stumpf, Humberto O.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 746–754; doi:10.1039/c0dt00796j

data_7014423
_publ_section_title
;
 Design of 1D and 2D molecule-based magnets with the ligand
 4,5-dimethyl-1,2-phenylenebis(oxamato).
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              746
_journal_page_last               754
_journal_paper_doi               10.1039/c0dt00796j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C12 H22 Cu Mn N2 O13'
_chemical_formula_weight         520.8
_chemical_name_common            MnCu(dmopba)(H2O)3.4H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-12-26T09:32:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.873(4)
_cell_angle_beta                 95.912(4)
_cell_angle_gamma                93.725(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4666(3)
_cell_length_b                   10.5796(5)
_cell_length_c                   10.7969(4)
_cell_measurement_reflns_used    23104
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     959.93(7)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0197693
_diffrn_orient_matrix_UB_12      0.0838769
_diffrn_orient_matrix_UB_13      -0.0404249
_diffrn_orient_matrix_UB_21      0.0235969
_diffrn_orient_matrix_UB_22      -0.0440008
_diffrn_orient_matrix_UB_23      -0.0772282
_diffrn_orient_matrix_UB_31      -0.1149443
_diffrn_orient_matrix_UB_32      -0.0009898
_diffrn_orient_matrix_UB_33      -0.0327431
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11155
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.7963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.18
_refine_ls_extinction_coef       0.012(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1143P)^2^+5.4009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                2864
_reflns_number_total             3242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00796J.TXT
_cod_data_source_block           mncudm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_formula_sum        'C12 H22 Cu1 Mn1 N2 O13'
_cod_database_code               7014423