Simultaneous Crystallization of in situ Formed Conjugated Polymer and Inorganic Matrix for Structure Solving
Liu, Guangfeng; Gu, Peiyang; NIE, Lina; zhang, qichun; Chem. Commun.  (2017) –; doi:10.1039/C7CC06620A

data_7120838
_publ_section_title
;
 Simultaneous Crystallization of in situ Formed Conjugated Polymer and
 Inorganic Matrix for Structure Solving
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06620A
_journal_year                    2017
_chemical_formula_sum            'C15 Br20 N3 Pb9'
_chemical_formula_weight         3685.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_block_doi                 10.5517/ccdc.csd.cc1pfwnn
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2017-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.628(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   47.7482(16)
_cell_length_b                   4.34560(10)
_cell_length_c                   12.0277(4)
_cell_measurement_reflns_used    9534
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.28
_cell_volume                     2479.00(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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  0.0335
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26766
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.704
_exptl_absorpt_coefficient_mu    46.578
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_correction_T_min  0.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.937
_exptl_crystal_description       prism
_exptl_crystal_F_000             3098
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.2428
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+22.3402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3073
_reflns_number_total             3203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06620a2.cif
_cod_data_source_block           0001_a
_cod_database_code               7120838
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.016
_shelx_estimated_absorpt_t_max   0.218
_shelx_res_checksum              75974