An Unusual Hydrogen-Bonded Network Associated with Metal-Organic Chains: Structure and Crystal Packing of the Coordination Polymer [Cd(terephthalate)(H~2~O)~3~].4H~2~O
Michaelides, O. A.; Tsaousis, D.; Skoulika, S.; Raptopoulou, C. P.; Terzis, A.; Acta Crystallographica Section B 54 (1998) 657–662; doi:10.1107/S0108768197020107

data_2002995
_publ_section_title
;
 An Unusual Hydrogen-Bonded Network Associated with Metal-Organic
 Chains: Structure and Crystal Packing of the Coordination Polymer
 [Cd(terephthalate)(H~2~O)~3~].4H~2~O
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              657
_journal_page_last               662
_journal_paper_doi               10.1107/S0108768197020107
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     '[Cd(terephthalate)(H2O)3].4H2O'
_chemical_formula_structural     '[Cd(C8 H4 O4)(H2O)3].4H2O'
_chemical_formula_sum            'C8 H18 Cd O11'
_chemical_formula_weight         402.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.304(3)
_cell_length_b                   9.981(3)
_cell_length_c                   19.956(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.4
_cell_volume                     1454.8(9)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic Package; Strouse, 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic Package; Strouse, 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic Package; Strouse, 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       '\q-2\q scan'
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2489
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type
' psi-scan (ABSCOR: UCLA Crystallographic Package; Strouse, 1994)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      1.81
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       'plate mounted in capillary'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.963
_refine_ls_extinction_coef       0.140(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.119
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_hydrogen_treatment    'See text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_obs          0.0277
_refine_ls_shift/esd_max         -0.073
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.6313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0743
_refine_ls_wR_factor_obs         0.0716
_reflns_number_observed          1160
_reflns_number_total             1287
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hr0036.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.6313P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0411P)^2^+0.6313P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1454.8(8)
_cod_database_code               2002995
_cod_database_fobs_code          2002995