A series of alkaline earth metal coordination polymers constructed from two newly designed imidazole-based dicarboxylate ligands containing pyridinylmethyl group
Cai, Songliang; He, Zi-Hao; Wu, Wan-Hua; Liu, Fang-Xiu; Huang, Xiao-Ling; Zheng, Shengrun; Fan, Jun; Zhang, Wei-Guang; CrystEngComm  (2017) –; doi:10.1039/C7CE00568G

data_7228182
_publ_section_title
;
 A series of alkaline earth metal coordination polymers constructed from
 two newly designed imidazole-based dicarboxylate ligands containing
 pyridinylmethyl group
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00568G
_journal_year                    2017
_chemical_formula_moiety         'C11 H9 N3 O5 Sr'
_chemical_formula_sum            'C11 H9 N3 O5 Sr'
_chemical_formula_weight         350.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.606(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.696(6)
_cell_length_b                   6.854(3)
_cell_length_c                   13.000(6)
_cell_measurement_reflns_used    1788
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      3.00
_cell_volume                     1208.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6223
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.003
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.485
_exptl_absorpt_correction_T_max  0.4002
_exptl_absorpt_correction_T_min  0.3464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(sheldrick, 2008)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate-like
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1815
_reflns_number_total             2355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00568g2.cif
_cod_data_source_block           2
_cod_database_code               7228182
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.346
_shelx_estimated_absorpt_t_max   0.400
_shelx_res_checksum              49180