Synthesis, structures, surface photovoltage and luminescent properties of two new nickel(II) carboxyphosphonates with a 3D framework structure
Luo, Hui; Zhu, Yanyu; Sun, Zhen-Gang; Jiao, Cheng‒Qi; Zhang, Guang-Ning; Sun, Tong; Ma, Ming-Xue; Li, Wen-Zhu; RSC Adv.  (2014) –; doi:10.1039/C4RA08424A

data_7218289
_publ_section_title
;
 Synthesis, structures, surface photovoltage and luminescent properties of
 two new nickel(II) carboxyphosphonates with a 3D framework structure
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA08424A
_journal_year                    2014
_chemical_formula_sum            'C30 H40 N4 Ni3 O20 P4'
_chemical_formula_weight         1076.67
_chemical_name_systematic
; 
 ? 
;
_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                 104.016(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.769(2)
_cell_length_b                   9.7059(9)
_cell_length_c                   17.2986(16)
_cell_measurement_reflns_used    2752
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.46
_cell_volume                     4197.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       'omega scans'
_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  0.0436
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11590
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+15.3828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                3339
_reflns_number_total             4338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra08424a2.cif
_cod_data_source_block           szg214
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        4197.7(7)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7218289
_diffrn_reflns_av_unneti/neti    0.0555