A new hexamolybdate-based copper‒2,2'-biimidazole coordination polymer serving as an acid catalyst and support for enzyme immobilization
Sang, Xiao-Jing; Feng, Shu-Li; Lu, Ying; Zhang, Yue-Xian; Su, Fang; Zhang, Lan-Cui; Zhu, Zai-Ming; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618013037

data_2021293
_publ_section_title
;
 A new hexamolybdate-based copper--2,2'-biimidazole coordination polymer
 serving as an acid catalyst and support for enzyme immobilization
;
_journal_coeditor_code           JR3022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618013037
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Cu2 Mo6 O20 (C6 H6 N4)2 (H2 O)2]'
_chemical_formula_moiety         '[Cu2Mo6(C6H6N4)2(H2O)2O20]'
_chemical_formula_sum            'C12 H16 Cu2 Mo6 N8 O22'
_chemical_formula_weight         1327.07
_chemical_name_common
Poly[diaquabis(2,2'-biimidazole)hexa-\m~3~-oxo-octa-\m~2~-oxo-hexaoxodicopper(II)hexamolybdate(VI)]
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                64.090(5)
_cell_angle_beta                 75.186(5)
_cell_angle_gamma                71.141(5)
_cell_formula_units_Z            1
_cell_length_a                   8.065(3)
_cell_length_b                   10.293(4)
_cell_length_c                   10.837(4)
_cell_measurement_reflns_used    2954
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.95
_cell_measurement_theta_min      2.11
_cell_volume                     758.8(5)
_computing_cell_refinement
;
SMART (Bruker, 2005)
;
_computing_data_collection
;
SMART (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0113
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3875
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.108
_exptl_absorpt_coefficient_mu    3.872
_exptl_absorpt_correction_T_max  0.7953
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.904
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.486
_refine_ls_extinction_coef       0.00089(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0182P)^2^+0.8925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                2409
_reflns_number_total             2639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jr3022sup1.cif
_cod_data_source_block           I
_cod_database_code               2021293
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.795
_shelx_hkl_checksum              21021
_shelx_res_checksum              46806
_cod_database_fobs_code 2021293