Crystal structure of poly[bis(μ2-bis(4-(1H-imidazol-1-yl)phenyl)amine-κ2 N:N′)-bis(nitrato-κO)cadmium(II)], C36H30CdN12O6
Wang, Boyang; Wang, Jian; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 927–928; doi:10.1515/ncrs-2019-0150

data_8105894
_publ_section_title
;
 Crystal structure of
 poly[bis(\m2-bis(4-(1H-imidazol-1-yl)phenyl)amine-\k2
 N:N&#x2032;)-bis(nitrato-\kO)cadmium(II)], C36H30CdN12O6
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              927
_journal_page_last               928
_journal_paper_doi               10.1515/ncrs-2019-0150
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         '0.5(C72 H60 Cd2 N24 O12)'
_chemical_formula_sum            'C36 H30 Cd N12 O6'
_chemical_formula_weight         839.12
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.926(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9673(10)
_cell_length_b                   8.6759(9)
_cell_length_c                   20.756(2)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9710
_cell_measurement_theta_min      3.4290
_cell_volume                     1773.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   -5.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   77.0000  -90.0000 94

  2 omega   -1.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   37.0000  -90.0000 35

  3 omega   -3.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   57.0000  150.0000 90

  4 omega   37.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   37.0000   60.0000 54

  5 omega   38.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000   90.0000 31

  6 omega   34.00   59.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -99.0000   30.0000 25

  7 omega  -44.00   -2.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -37.0000  -30.0000 42

  8 omega   66.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204 -178.0000   60.0000 28

  9 omega   -4.00   23.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000  120.0000 27

 10 omega  -88.00  -34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -37.0000   30.0000 54
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0330717000
_diffrn_orient_matrix_UB_12      -0.0078736000
_diffrn_orient_matrix_UB_13      0.0177360000
_diffrn_orient_matrix_UB_21      -0.0166071000
_diffrn_orient_matrix_UB_22      -0.0215124000
_diffrn_orient_matrix_UB_23      -0.0200870000
_diffrn_orient_matrix_UB_31      0.0316048000
_diffrn_orient_matrix_UB_32      -0.0399679000
_diffrn_orient_matrix_UB_33      0.0074176000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27337
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.076
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     649
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0806P)^2^+1.8914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1561
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2984
_reflns_number_total             4053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0150_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105894
_chemical_oxdiff_formula         'C H O N Zn'
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.811
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 O2, N6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;