Heterobinuclear copper(II)‒manganese(II) complexes behaving as three-dimensional supramolecular networks via both macrocyclic oxamido-bridges and hydrogen bonds
Jin-Kui Tang; Li-Ya Wang; Lei Zhang; En-Qing Gao; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Peng Cheng; J. Chem. Soc., Dalton Trans.  (2002) 1607–1612; doi:10.1039/b107418k

data_7011092
_publ_section_title
;
 Heterobinuclear copper(II)--manganese(II) complexes behaving as
 three-dimensional supramolecular networks via both macrocyclic
 oxamido-bridges and hydrogen bonds
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1607
_journal_page_last               1612
_journal_paper_doi               10.1039/b107418k
_journal_year                    2002
_chemical_formula_sum            'C34 H41 Cl2 Cu Mn N11 O11'
_chemical_formula_weight         969.21
_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_method           SHELXL-97
_cell_angle_alpha                113.477(2)
_cell_angle_beta                 97.085(2)
_cell_angle_gamma                98.055(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7676(11)
_cell_length_b                   15.3391(18)
_cell_length_c                   16.1155(19)
_cell_measurement_temperature    293(2)
_cell_volume                     2149.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8779
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.8281
_exptl_absorpt_correction_T_min  0.7576
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7386
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.246
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1770
_reflns_number_gt                3679
_reflns_number_total             7386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107418k.txt
_cod_data_source_block           001022d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011092