Crystal structure of poly[(μ2-1,3-bis(imidazol-1-ylmethyl)benzene-κ2 N:N′)(nitrato-κ1 O)cadmium(II)] — water (2/1), C28H32CdN10O7
Wang, Bo; Zhou, Yu; Wang, Yu; Chen, Gao-Hui; Lian, Qi-Xin; Wang, Hai-Dong; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 817–818; doi:10.1515/ncrs-2019-0126

data_8105860
_publ_section_title
;
 Crystal structure of poly[(\m2-1,3-bis(imidazol-1-ylmethyl)benzene-\k2
 N:N&#x2032;)(nitrato-\k1 O)cadmium(II)] --- water (2/1), C28H32CdN10O7
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              817
_journal_page_last               818
_journal_paper_doi               10.1515/ncrs-2019-0126
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C28 H28 Cd N10 O6, 2(H2 O0.5)'
_chemical_formula_sum            'C28 H32 Cd N10 O7'
_chemical_formula_weight         733.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                94.069(7)
_cell_angle_beta                 104.912(7)
_cell_angle_gamma                97.695(7)
_cell_formula_units_Z            1
_cell_length_a                   8.2649(5)
_cell_length_b                   9.7841(6)
_cell_length_c                   10.0808(6)
_cell_measurement_temperature    293(2)
_cell_volume                     775.89(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    0.766
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     657
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0735P)^2^+0.3098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3382
_reflns_number_total             3552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0126_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105860
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.744
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 O2'-O3'
 2.2 with sigma of 0.02
 N7-O2'
 1.15 with sigma of 0.02
 N7-O3'
 1.15 with sigma of 0.02
 N7-O1'
 1.15 with sigma of 0.02
 O2'-O1'
 2.2 with sigma of 0.02
 O3'-O1'
 2.2 with sigma of 0.02
 O4-H4C = O4-H4D
 0.84 with sigma of 0.005
 H4D-H4C
 1.36 with sigma of 0.01
 O1'-N7 = O2-N7 = O3'-N7 = O1-N7 = O2'-N7 = O3-N7
 1.19 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04
4. Others
 Sof(O1')=Sof(O2')=Sof(O3')=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=FVAR(1)
 Fixed Sof: O4(0.5)
5.a Riding coordinates:
 O1'(H4C,H4D)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C9(H9A,H9B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11),
 C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;