Transition metal phosphonates with supramolecular structures: syntheses, structures, surface photovoltage and luminescence properties
Zhu, Yan-Yu; Wang, Mei-Ling; Ma, Ming-Xue; Sun, Zhen-Gang; Jiao, Cheng-Qi; Ma, Chao; Li, Huan-Yu; New J. Chem. 40 (2016) 578–; doi:10.1039/C5NJ02417J

data_7055264
_publ_section_title
;
 Transition metal phosphonates with supramolecular structures: syntheses,
 structures, surface photovoltage and luminescence properties
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              578
_journal_paper_doi               10.1039/C5NJ02417J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C30 H27 Cd N2 O9 P3'
_chemical_formula_weight         764.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2015-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1419(6)
_cell_length_b                   14.4775(7)
_cell_length_c                   17.4996(8)
_cell_measurement_reflns_used    6824
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.20
_cell_volume                     3119.9(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0252
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.654
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^+2.9537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5259
_reflns_number_total             6474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02417j2.cif
_cod_data_source_block           szg228
_cod_database_code               7055264
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.939
_shelx_res_checksum              59207