Crystal structure of diaquabis(bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate-κ 4O, O′:/O′′,O′′′)bis-(2,2′-bipyridine-κ 2N, N′)dicadmium(II) hydrate
Hai-Xia, Wu; Hai-Yan, Zhang; Ling-Yun, Xin; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 101–103; doi:10.1515/ncrs-2015-0051

data_8106797
_publ_section_title
;
 Crystal structure of
 diaquabis(bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate-\k 4O,
 O&#x2032;:/O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)bis-(2,2&#x2032;-bipyridine-\k
 2N, N&#x2032;)dicadmium(II) hydrate
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              101
_journal_page_last               103
_journal_paper_doi               10.1515/ncrs-2015-0051
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C19 H18 Cd N2 O5'
_chemical_formula_weight         466.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.5220(10)
_cell_angle_beta                 92.0640(10)
_cell_angle_gamma                111.4760(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6654(11)
_cell_length_b                   10.5458(12)
_cell_length_c                   10.7081(12)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_cell_volume                     948.62(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7197
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.8614
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0290P)^2^+0.3724P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                3342
_reflns_number_total             3493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0051_Suppl.cif
_cod_data_source_block           head
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19 H18 Cd1 N2 O5'
_cod_database_code               8106797
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n