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_7004178
_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         'C18 H18 Cd O16, 2(H2 O)'
_chemical_formula_sum            'C18 H22 Cd O18'
_chemical_formula_weight         638.76
_chemical_name_systematic
;
[tetraaqua-bis(dihydrogen-benzene-1,2,3-
tricarboxylato-\kO'')cadmium(II)] dihydrate
;
_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                 95.654(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.6359(6)
_cell_length_b                   6.58730(10)
_cell_length_c                   11.7026(2)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      33.87
_cell_measurement_theta_min      2.76
_cell_volume                     2273.47(7)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24112
_diffrn_reflns_theta_full        29.85
_diffrn_reflns_theta_max         29.85
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0246
_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^)+(0.0338P)^2^+2.6779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                3001
_reflns_number_total             3265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803813a.txt
_cod_data_source_block           m66
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      'C 2/c'
_cod_database_code               7004178