A series of d10metal coordination polymers based on a flexible bis(2-methylbenzimidazole) ligand and different carboxylates: synthesis, structures, photoluminescence and catalytic properties
Hao, Jin-ming; Yu, Bao-yi; Van Hecke, Kristof; Cui, Guang-hua; CrystEngComm 17 (2015) 2279–; doi:10.1039/C4CE02090A

data_7219463
_publ_section_title
;
 A series of d10metal coordination polymers based on a flexible
 bis(2-methylbenzimidazole) ligand and different carboxylates: synthesis,
 structures, photoluminescence and catalytic properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2279
_journal_paper_doi               10.1039/C4CE02090A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C40 H35 N4 O8 Zn2'
_chemical_formula_weight         830.46
_chemical_name_systematic
; 
 ? 
;
_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
;
2015-01-28 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.7790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8342(9)
_cell_length_b                   20.8728(13)
_cell_length_c                   14.2205(9)
_cell_measurement_reflns_used    2018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.62
_cell_measurement_theta_min      2.56
_cell_volume                     3786.0(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34662
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.7652
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
SQUEEZE was used to remove the contributions of one water solvent molecule
from the formula  unit.
[A.L.Spek, Acta Cryst. 2009, D65, 148-155].

;
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8675
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                6099
_reflns_number_total             8675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02090a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7219459--7219464.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7219463
_alert_response
;
Alert C CHEMW03, DENSD01, PLat 041, 068, Calculated and Reported Values
for formula, denisty, molecular mass and F000 value.
Response
one water molecule was present as the solvent molecule which was
removed using SQUEEZE. Thus two hydrogen atoms and one oxygen atom
of water molecule were added to the chemical formula to adjust
the density, molecular mass and F000 value.
Results in the chemical_formula_moiety
C40 H33 N4 O7 Zn2,  (H2 O).

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