Hydrothermal synthesis and characterization of a new 3D-network containing the versatile cis,cis-cyclohexane-1,3,5-tricarboxylate
Kumagai, Hitoshi; Akita-Tanaka, Motoko; Inoue, Katsuya; Kurmoo, Mohamedally; Journal of Materials Chemistry 11 (2001) 2146–; doi:10.1039/b101531l

data_7204102
_publ_section_title
;
 Hydrothermal synthesis and characterization of a new 3D-network
 containing the versatile cis,cis-cyclohexane-1,3,5-tricarboxylate
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2146
_journal_paper_doi               10.1039/b101531l
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C18 H38 Ni3 O21'
_chemical_formula_weight         766.59
_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             'Tue Feb 28 14:46:55 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                108.598(3)
_cell_angle_beta                 92.300(3)
_cell_angle_gamma                109.814(3)
_cell_formula_units_Z            1
_cell_length_a                   7.694(1)
_cell_length_b                   9.210(1)
_cell_length_c                   10.764(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     670.66(17)
_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
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Bruker Smart Apex'
_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
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.90
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3986
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_obs          0.0483
_refine_ls_shift/esd_max         0.1386
_refine_ls_shift/esd_mean        0.0042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0611
_refine_ls_wR_factor_obs         0.0605
_reflns_number_observed          2503
_reflns_number_total             2866
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b101531l.txt
_cod_data_source_block           Ni(1_3_5-cyclo)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        670.6(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C18 H38 O21 Ni3 '
_cod_database_code               7204102