Crystal structure of (hydroxy-m2O)-(benzene-1,3,5-tricarboxylato-m2O)-bis[monoaqua-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane- k3N,N',N'')cadmium(II)] heptahydrate, Cd2(OH)(C9H3O6)(H2O)2(C20H27N3O2)2 · 7H2O
Hong-Ye Bai; Dao-Cheng Xia; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 108–; doi:

data_8102632
_publ_section_title
;
 Crystal structure of
 (hydroxy-m2O)-(benzene-1,3,5-tricarboxylato-m2O)-bis[monoaqua-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacycloheptadecane-
 k3N,N',N'')cadmium(II)] heptahydrate,
 Cd2(OH)(C9H3O6)(H2O)2(C20H27N3O2)2 &#x00B7; 7H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              108
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C49 H62 Cd2 N6 O13, 7(H2 O)'
_chemical_formula_sum            'C49 H76 Cd2 N6 O20'
_chemical_formula_weight         1293.96
_chemical_name_systematic
;
(Benzene-1,3-dicarboxylato-<i>m</i>~2~O)-
hydroxy-<i>m</i>~2~O-bis[monoaqua-(1,12,15-triaza-3,4:9,10-
dibenzo-5,8-dioxacyclo-heptadecane-<i>\k</i>^3^N,N',N'')cadmium(II)]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6180(13)
_cell_length_b                   21.9550(13)
_cell_length_c                   11.8340(7)
_cell_measurement_reflns_used    7107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.8
_cell_volume                     5616.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+2.2238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                5501
_reflns_number_total             7107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2871.cff
_cod_data_source_block           pp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
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_cod_database_code               8102632