Crystal structure of aqua(biphenylethene-4,4'-dicarboxylato-kO)-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo- heptadecane-k4N,N',N'',O8)cadmium(II)] — water (1:2), Cd(H2O)(C16H10O4)(C20H27N3O2) · 2H2O
Hong-Ye Bai; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 271–; doi:

data_8103308
_publ_section_title
;
 Crystal structure of
 aqua(biphenylethene-4,4'-dicarboxylato-kO)-(1,12,15-triaza-3,4:9,10-dibenzo-5,8-dioxacyclo-
 heptadecane-k4N,N',N'',O8)cadmium(II)] --- water (1:2),
 Cd(H2O)(C16H10O4)(C20H27N3O2) &#x00B7; 2H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              271
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         'C36 H39 Cd N3 O7, 2(H2 O)'
_chemical_formula_sum            'C36 H43 Cd N3 O9'
_chemical_formula_weight         774.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.831(14)
_cell_angle_beta                 100.875(16)
_cell_angle_gamma                96.084(18)
_cell_formula_units_Z            2
_cell_length_a                   10.823(4)
_cell_length_b                   11.516(5)
_cell_length_c                   14.557(5)
_cell_measurement_reflns_used    7807
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1724.0(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction. 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7807
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0476P)^2^+1.5720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                6665
_reflns_number_total             7807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3481.cff
_cod_data_source_block           q
_cod_original_cell_volume        1724.0(11)
_cod_database_code               8103308