The crystal structure of catena-poly[5-aminonicotinic acid-k1 N-m2-bromido-copper(I)], Cu(C6N2H6O2)Br
Chen, Nuo; Zheng, Qing-Hua; Zhao, Wang; Zhou, Wei-Wei; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 765–766; doi:10.1515/ncrs-2023-0196

data_8107556
_publ_section_title
;
 The crystal structure of catena-poly[5-aminonicotinic acid-k1
 N-m2-bromido-copper(I)], Cu(C6N2H6O2)Br
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              765
_journal_page_last               766
_journal_paper_doi               10.1515/ncrs-2023-0196
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C6 H6 Br Cu N2 O2'
_chemical_formula_sum            'C6 H6 Br Cu N2 O2'
_chemical_formula_weight         281.58
_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     dual
_cell_angle_alpha                90
_cell_angle_beta                 115.009(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.536(6)
_cell_length_b                   3.8463(14)
_cell_length_c                   14.403(6)
_cell_measurement_reflns_used    1466
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.323
_cell_measurement_theta_min      2.829
_cell_volume                     830.2(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013) [1]'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013) [1]'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013) [1]'
_computing_molecular_graphics    'Diamond 4.6.8 [2]'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009) [3]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015) [4]'
_computing_structure_solution    'ShelXT (Sheldrick, 2015) [5]'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4571
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_min         2.718
_exptl_absorpt_coefficient_mu    7.399
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.1186 before and 0.0398 after correction. The Ratio of minimum to maximum transmission is 0.5809. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_description       chip
_exptl_crystal_F_000             544
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0449P)^2^+1.6334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1358
_reflns_number_total             1868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0196_suppl_001.cif
_cod_data_source_block           zww5_0m
_cod_database_code               8107556
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3A), C6(H6)
1.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
1.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              87498
_shelx_hkl_checksum              19657
_olex2_submission_special_instructions 'No special instructions were received'