2∞[Cu2(μ5-btb)(μ-OH)(μ-H2O)]: a two-dimensional coordination polymer built from ferromagnetically coupled Cu2 units (btb = benzene-1,2,3-tricarboxylate)
Habib, Hesham A.; Sanchiz, Joaquin; Janiak, Christoph; Dalton Transactions  (2008) 4877–4884; doi:10.1039/b803813a

data_7004177
_publ_section_title
;
 2\\infty [Cu2(\m5-btb)(\m-OH)(\m-H2O)]: a two-dimensional coordination
 polymer built from ferromagnetically coupled Cu2 units (btb =
 benzene-1,2,3-tricarboxylate)
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              4877
_journal_page_last               4884
_journal_paper_doi               10.1039/b803813a
_journal_year                    2008
_chemical_formula_moiety         'C9 H6 Cu2 O8'
_chemical_formula_sum            'C9 H6 Cu2 O8'
_chemical_formula_weight         369.22
_chemical_name_common
;
catena-(aqua(muu5-benzene-1,2,3-tricarboxylato-
kappaO:kappaO':kappaO'':kappaO''':kappaO'''',O''''')(muu-
hydroxo)dicopper(ii))
;
_chemical_name_systematic
;
catena-[aqua(\mu5-benzene-1,2,3-tricarboxylato-
\kO:\kO':\kO'':\kO''':\kO'''',O''''')(\mu-hydroxo)dicopper(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.68200(10)
_cell_length_b                   27.2143(6)
_cell_length_c                   6.7260(2)
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.86
_cell_volume                     991.27(4)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\w 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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7609
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    4.329
_exptl_absorpt_correction_T_max  0.9499
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2015
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.5993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                1706
_reflns_number_total             2015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803813a.txt
_cod_data_source_block           m500
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               7004177