Crystal structure of aquabis(4-aminobenzoato)cadmium dihydrate, Cd (H~2~O)(NH~2~C~6~H~4~COO)~2~ · 2H~2~O
Cao, F.-Q.; Wang, Y.; Okabe, N.; Odoko, M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 395–397; doi:

data_8102024
_publ_contact_author
;
Yue Wang
Inorganic Lab, Basic Science College
China Pharmaceutival university
Tong Jia Xiang 24
Nanjing,210009
China 
;
_publ_section_title
;
Crystal structure of aquabis(4-aminobenzoato)cadmium dihydrate, Cd
(H~2~O)(NH~2~C~6~H~4~COO)~2~ &#x00B7; 2H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              395
_journal_page_last               397
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C14 H14 Cd N2 O5, 2(H2 O)  '
_chemical_formula_sum            'C14 H18 Cd N2 O7'
_chemical_formula_weight         438.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.23(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.855(15)
_cell_length_b                   6.150(10)
_cell_length_c                   17.756(19)
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1572(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9878
_diffrn_measured_fraction_theta_max 0.9878
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14355
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.60
_refine_diff_density_min         -1.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3550
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0013Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                3057
_reflns_number_total             3550
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1267-1842.cff
_cod_data_source_block           global
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_original_formula_sum        'C14 H18 Cd N2 O7 '
_cod_database_code               8102024