Diverse coordination polymers from a new bent dipyridyl type ligand 3,6-di(pyridin-4-yl)-9H-carbazole
Tian, Xiao-Yun; Zhou, Hao-Long; Fang, Xin; Mo, Zong-Wen; Xu, Yantong; Zhou, Dong-Dong; Zhang, Jie-Peng; CrystEngComm  (2017) –; doi:10.1039/C7CE01483J

data_7229215
_publ_section_title
;
 Diverse coordination polymers from a new bent dipyridyl type ligand
 3,6-di(pyridin-4-yl)-9H-carbazole
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01483J
_journal_year                    2017
_chemical_formula_moiety
'C44 H32 F N6 O Zn, F6 P, 2(H2 O), 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H50 F7 N8 O5 P Zn'
_chemical_formula_weight         1072.32
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2017-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.548(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.5121(8)
_cell_length_b                   7.7408(3)
_cell_length_c                   15.3224(5)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    156(2)
_cell_measurement_theta_max      62.3540
_cell_measurement_theta_min      3.9470
_cell_volume                     2449.65(16)
_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      156
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.861
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3599
_diffrn_reflns_point_group_measured_fraction_full 0.858
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         62.561
_diffrn_reflns_theta_min         3.283
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+2.1670P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.854
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                2597
_reflns_number_total             2605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01483j2.cif
_cod_data_source_block           3
_cod_database_code               7229215
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.52(3) 0.48(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
4.a Free rotating group:
 O2(H2A,H2B)
4.b Rotating group:
 O1(H1A,H1B)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C6(H6), C15(H15), C7(H7), C11(H11), C9(H9), C5(H5), C12(H12),
 C17(H17), C1(H1), C18(H18), C2(H2), C14(H14), C4(H4), C10(H10), C25(H25)
4.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              56203
_olex2_submission_special_instructions 'No special instructions were received'