Hydrothermal syntheses, structures and properties of terephthalate-bridged polymeric complexes with zig-zag chain and channel structures
Sun, Daofeng; Cao, Rong; Liang, Yucang; Shi, Qian; Su, Weiping; Hong, Maochun; Journal of the Chemical Society, Dalton Transactions  (2001) 2335–; doi:10.1039/b102888j

data_7010712
_publ_section_title
;
 Hydrothermal syntheses, structures and properties of
 terephthalate-bridged polymeric complexes with zig-zag chain and
 channel structures
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2335
_journal_paper_doi               10.1039/b102888j
_journal_year                    2001
_chemical_formula_moiety         'C20 H14 Co N2 O5 '
_chemical_formula_sum            'C20 H14 Co N2 O5'
_chemical_formula_weight         421.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sun Mar 12 09:33:45 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                112.207(2)
_cell_angle_beta                 94.849(3)
_cell_angle_gamma                114.170(4)
_cell_formula_units_Z            2
_cell_length_a                   9.279(1)
_cell_length_b                   10.3777(9)
_cell_length_c                   11.271(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     879.19(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      193.2
_diffrn_measurement_device_type  'Rigaku unknown'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
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_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3961
_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet-red
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             430.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_parameters     253
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0406
_reflns_number_gt                3450
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_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b102888j.txt
_cod_data_source_block           '[Co(ta)(phen)(H2O)]n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
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file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
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replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        879.2(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C20 H14 Co N2 O5 '
_cod_database_code               7010712