Cadmium(II) carboxyphosphonates based on the mixed ligands：syntheses, crystal structures and recognition properties for amino acids
Zhao, Zhou; Yang, Dan; Xing, Bo; Ma, Chao; Sun, Zhen-Gang; Zhu, Yanyu; Li, Huan-Yu; Li, Jing; RSC Adv.  (2016) –; doi:10.1039/C6RA20434A

data_7226536
_publ_section_title
;
 Cadmium(II) carboxyphosphonates based on the mixed
 ligands&#xFF1A;syntheses, crystal structures and recognition properties
 for amino acids
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA20434A
_journal_year                    2016
_chemical_formula_sum            'C34 H26 Cd3 N3 O11 P2'
_chemical_formula_weight         1051.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-11 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9978(10)
_cell_length_b                   14.8384(7)
_cell_length_c                   23.5789(12)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.49
_cell_volume                     6640.4(6)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18506
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+10.4272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6342
_reflns_number_total             6876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra20434a2.cif
_cod_data_source_block           szg242
_cod_database_code               7226536
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.870
_shelx_res_checksum              84963