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_7055261
_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            'C48 H40 Cu2 N4 O12 P4'
_chemical_formula_weight         1115.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc140g6t
_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                107.833(2)
_cell_angle_beta                 93.586(2)
_cell_angle_gamma                92.363(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1430(13)
_cell_length_b                   14.0076(14)
_cell_length_c                   14.3167(14)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.20
_cell_volume                     2309.0(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.980
_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  0.0245
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12935
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.499
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.248
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+0.5197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6651
_reflns_number_total             9382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02417j2.cif
_cod_data_source_block           szg225
_cod_database_code               7055261
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              38387