Crystal structure of bis(1,10-phenanthroline-N,N')-bis(2-indolylformato)- cadmium(II) hydrate, Cd(C~9~H~7~NO~2~)~2~(C~12~H~8~N~2~)~2~ · 3.5H~2~O
Lou, Qi-Zheng; Zhang, Bi-Song; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 199–201; doi:

data_8102088
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N')-bis(2-indolylformato)-
cadmium(II) hydrate, Cd(C~9~H~7~NO~2~)~2~(C~12~H~8~N~2~)~2~ &#x00B7; 
3.5H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              199
_journal_page_last               201
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     'Cd(C9H7NO2)2(C12H8N2)2 &#x00B7; 3.5H~2~O'
_chemical_formula_sum            'C42 H35 Cd N6 O7.5'
_chemical_formula_weight         856.16
_chemical_name_systematic
; 
bis(1,10-phenanthroline-N,N')-bis(2-indolylformato)-cadmium(II) hydrate 
(1:3.5)
;
_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                 131.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.466(7)
_cell_length_b                   12.646(3)
_cell_length_c                   24.301(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7917(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD II'
_diffrn_measurement_method       phi/omega
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37643
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.611
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9025
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+6.8519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                7473
_reflns_number_total             9025
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1964.cff
_cod_data_source_block           d
_cod_original_cell_volume        7917(3)
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               8102088