Four cluster-based coordination polymers built on a semirigid tripod tricarboxylate ligand
Zhang, Jun; Xue, Yun-Shan; Li, Yi-Zhi; Du, Hong-Bin; You, Xiao-Zeng; CrystEngComm 14 (2012) 8215–; doi:10.1039/c2ce26327k

data_7214911
_publ_section_title
;
 Four cluster-based coordination polymers built on a semirigid tripod
 tricarboxylate ligand
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8215
_journal_paper_doi               10.1039/c2ce26327k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety
'C144 H136 Cl2 Mn7 N4 O44, 4(O0.50), 2(O0.50), 2(O0.50), 2(O0.50), 4(O)'
_chemical_formula_sum            'C144 H136 Cl2 Mn7 N4 O54'
_chemical_formula_weight         3242.06
_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                66.9042(10)
_cell_angle_beta                 77.860(2)
_cell_angle_gamma                68.1339(10)
_cell_formula_units_Z            1
_cell_length_a                   14.6622(12)
_cell_length_b                   17.3679(14)
_cell_length_c                   20.5165(17)
_cell_measurement_reflns_used    1075
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      16.662
_cell_measurement_theta_min      2.277
_cell_volume                     4447.4(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24407
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.8720
_exptl_absorpt_correction_T_min  0.8437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1669.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1025
_refine_ls_number_reflns         17120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.1162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                12492
_reflns_number_total             17120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26327k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7214911