One-dimensional ladder gallium coordination polymer
Simões, Andrea B.; Figueira, Flávio; Mendes, Ricardo F.; Barbosa, Jéssica S.; Rocha, João; Paz, Filipe A. Almeida; Acta Crystallographica Section E 75 (2019) 1607–1612; doi:10.1107/S2056989019013446

data_2243133
_publ_section_title
;
 One-dimensional ladder gallium coordination polymer
;
_journal_coeditor_code           SJ5578
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1607
_journal_page_last               1612
_journal_paper_doi               10.1107/S2056989019013446
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ga (C5 H2 N2 O4) (O H) (H2 O)]'
_chemical_formula_moiety         'C5 H5 Ga N2 O6'
_chemical_formula_sum            'C5 H5 Ga N2 O6'
_chemical_formula_weight         258.83
_chemical_name_systematic
'Poly[[(\m~2~-hydroxido)(\m~2~-1<i>H</i>-pyrazole-3,5-dicarboxylato)gallium(III)] monohydrate]'
_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   mixed
_audit_creation_method           'SHELXL-2018/3, manual editing plus enCIFer'
_cell_angle_alpha                94.804(8)
_cell_angle_beta                 101.306(7)
_cell_angle_gamma                108.596(7)
_cell_formula_units_Z            2
_cell_length_a                   6.6055(13)
_cell_length_b                   6.8830(16)
_cell_length_c                   8.5178(19)
_cell_measurement_reflns_used    3255
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.47
_cell_volume                     355.44(14)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5768
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         3.663
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001; Krause <i>et al.</i> 2015)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_description       Block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1303
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0292P)^2^+1.2151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                1182
_reflns_number_total             1303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5578sup1.cif
_cod_data_source_block           I
_cod_database_code               2243133
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.773
_shelx_hkl_checksum              28396
_shelx_res_checksum              46198
_cod_database_fobs_code 2243133