Highly efficient electrochemiluminescence based on pyrazolecarboxylic metal organic framework.
Feng, Chao; Ma, Yu-Heng; Zhang, Duo; Li, Xue-Jing; Zhao, Hong; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5081–5091; doi:10.1039/c5dt04740d

data_7038334
_publ_section_title
;
 Highly efficient electrochemiluminescence based on pyrazolecarboxylic
 metal organic framework.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5081
_journal_page_last               5091
_journal_paper_doi               10.1039/c5dt04740d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C8 H20 N4 Ni2 O12'
_chemical_formula_weight         481.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-27 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.134(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2122(4)
_cell_length_b                   9.1298(4)
_cell_length_c                   12.1575(5)
_cell_measurement_temperature    293(2)
_cell_volume                     871.06(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4036
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    2.230
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0431P)^2^+0.8402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                1488
_reflns_number_total             1780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04740d2.cif
_cod_data_source_block           a-82
_cod_depositor_comments
'Adding full bibliography for 7038333--7038338.cif.'
_cod_original_cell_volume        871.06(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7038334