The ionothermal synthesis, structure, and magnetism-structure relationship of two biphenyl tetracarboxylic acid-based metal-organic frameworks.
Chen, Wen-Xian; Tan, Li; Liu, Qiu-Ping; Qiang, Gen-Rong; Zhuang, Gui-Lin; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16515–16521; doi:10.1039/c4dt02042a

data_7032238
_publ_section_title
;
 The ionothermal synthesis, structure, and magnetism-structure
 relationship of two biphenyl tetracarboxylic acid-based metal-organic
 frameworks.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16515
_journal_page_last               16521
_journal_paper_doi               10.1039/c4dt02042a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C18 H9 Mn2 O10'
_chemical_formula_weight         495.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.577(6)
_cell_length_b                   13.818(3)
_cell_length_c                   16.241(3)
_cell_measurement_temperature    173(2)
_cell_volume                     6177(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26065
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.7548
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1613P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2505
_refine_ls_wR_factor_ref         0.2750
_reflns_number_gt                3557
_reflns_number_total             6053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02042a2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7032237--7032238.cif.
;
_cod_original_cell_volume        6178(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7032238