Influence of water on the structure and magnetic properties of a copper bromide coordination compound with 3-amino-4-ethoxycarbonylpyrazole
Berezin, A. S.; Ivanova, A. D.; Komarov, V. Yu.; Nadolinny, V. A.; Lavrenova, L. G.; New Journal of Chemistry 42 (2018) 4902–; doi:10.1039/C8NJ00017D

data_7057015
_publ_section_title
;
 Influence of water on the structure and magnetic properties of a copper
 bromide coordination compound with 3-amino-4-ethoxycarbonylpyrazole
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4902
_journal_paper_doi               10.1039/C8NJ00017D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '(C24 H36 Br2 Cu N12 O8), 2(H2O)'
_chemical_formula_sum            'C24 H40 Br2 Cu N12 O10'
_chemical_formula_weight         880.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-07 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.046(8)
_cell_angle_beta                 106.647(9)
_cell_angle_gamma                94.822(8)
_cell_formula_units_Z            1
_cell_length_a                   7.5931(19)
_cell_length_b                   9.5094(19)
_cell_length_c                   13.177(3)
_cell_measurement_reflns_used    997
_cell_measurement_temperature    200
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.80
_cell_volume                     876.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8450
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.227
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0696 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.8571. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            'greenish yellow'
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       plank
_exptl_crystal_F_000             447
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1918
_reflns_number_total             3083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00017d2.cif
_cod_data_source_block           structure4
_cod_depositor_comments
'Adding full bibliography for 7057015--7057017.cif.'
_cod_database_code               7057015
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.756
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 N12(H12), C11(H11), N22(H22), C21(H21)
2.c X=CH2 refined with riding coordinates:
 N13(H13A,H13B), N23(H23A,H23B)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              32623
_olex2_submission_special_instructions 'No special instructions were received'